Theoretical Study on Optoelectronic Properties of 1,4-Dithiazole-5,10-dihydrophenazine and Its B ← N-Fused Derivatives.

Recently, Liu et al. reported 1,4-dithiazole-5,10-dihydrophenazine (DTDHP) and its B ← N-fused derivative (DTHDHP-BF2), which were expected to show excellent optoelectronic properties (Angew. Chem. Int. Ed. 2022, 61, e202205893). However, their charge-transport performance and luminescence emission mechanisms have not been revealed. In this work, we used density functional theory (DFT) calculations to investigate the optoelectronic properties of DTDHP and DTHDHP-BF2 and analyzed the influence of the introduction of -BF2 on the basic parameters governing charge transport and injection in detail. Our calculation results showed that adding -BF2 could stabilize the frontier molecular orbitals and decrease the reorganization energies associated with electron transport due to the formation of B ← N bonds, and the intermolecular electronic couplings are greatly enhanced owing to the strong intermolecular F···H interactions. Based on the master equation coupled with the Marcus-Hush electron transfer theory, we theoretically predicted the charge transport properties of DTDHP and DTHDHP-BF2. The optimum hole mobility (3.87 cm2 V-1 S-1) and electron mobility (1.52 cm2 V-1 S-1) of DTHDHP-BF2 are, respectively, 3 and 9 times as high as the corresponding optimum values of compound DTDHP. Moreover, the assignments of multiple fluorescence bands in the experiment were confirmed by time-dependent density functional theory (TDDFT) calculations. The simulated emission spectra indicate that the experimental fluorescence maxima at 687 nm originates from the S1 → S0 transition of the double proton transfer phototautomer (T2H) of DTDHP, and the shoulder peak at ∼660 nm may be related to the excited-state single-proton transfer phototautomer (T1H); for DTHDHP-BF2, the experimental fluorescence maxima at 687 nm should be attributed to normal Stokes shifted emission, and the shifted fluorescence with a peak at 751 nm originates from the emission of the photodissociation product of DTHDHP-BF2.

Theoretical Insights into the Luminescence and Sensing Mechanisms of N,N'-Bis(salicylidene)-[2-(3',4'-diaminophenyl)benzthiazole] for Copper(II).

The intramolecular proton transfer (IPT) reaction potential energy surfaces (PESs) of N,N'-bis(salicylidene)-[2-(3',4'-diaminophenyl)benzthiazole] (BTS) in the S0 state and S1 state are constructed. It is found that the IPT reactions in the ground state hardly take place due to the high reaction energy barrier for single-proton (6.3 kcal/mol) and double-proton transfer (14.1 kcal/mol) reactions and low backward reaction energy barriers for single-proton (1.9 kcal/mol) and double-proton transfer (1.2 kcal/mol) reactions. In comparison, an excited-state intramolecular single-proton transfer reaction is a barrierless and exothermic process, and thus, single-proton transfer tautomer T1H contributes most to the fluorescence emission. Based on the analysis of PESs, the experimental absorption and emission spectra are reproduced well by the calculated vertical excitation energies of BTS and its photoisomerization products, and the triple fluorescence emission profile in the experiment is reassigned unequivocally. Furthermore, thermodynamic analysis of the BTS-Cu(II) complex shows that the dinuclear complex (C1) with Cu(II) coordinating with O and N atoms of the hydrogen bonds is the most thermodynamically stable structure, and the intramolecular hydrogen bonding structure in BTS is destroyed due to the chelation of Cu(II) and BTS; as a result, the IPT reaction of C1 in S0 and S1 states is significantly inhibited. The inhibitor of Cu(II) in the IPT reaction plays a major role in fluorescence quenching.

A SiO2 Microcarrier with an Opal-like Structure for Cross-Linked Enzyme Immobilization.

The opal-like SiO2 microcarriers with different pore diameters named opal-SiO2I and opal-SiO2II were synthesized and utilized as microcarriers to immobilize Rhizopus oryzae lipase (ROL) and Aspergillus oryzae α-amylases (AOA). ROL and AOA can be more stably immobilized on the cross-linked SiO2 opals by neopentyl glycol diglycidyl ether (NGDE), which is the first attempt to use it as a cross-linking agent compared with glutaraldehyde. According to the morphology analysis, multiple layers of SiO2 monodisperse microspheres were regularly packed and formed an opal-like structure, and enzymes were well scattered and immobilized throughout the SiO2 opals. The results showed that the performance of enzymes immobilized on opal-SiO2II with a larger specific surface area was much better than that of opal-SiO2I. The enzyme activity of ROL@opal-SiO2II and AOA@opal-SiO2II cross-linked with 1% NGDE increased 5.32 and 9.32 times compared with their free counterpart, respectively. Furthermore, pH and thermal stability and reusability of ROL/AOA@opal-SiO2II were significantly improved and higher than those of ROL/AOA@opal-SiO2I and free enzymes. This study provides an easily obtained microcarrier opal-SiO2II, which shows potential for efficient different enzyme immobilizations and further industrial applications.

[Change of serum levels of pentraxin-3 and syndecan-4 in children with chronic heart failure].

OBJECTIVE: To study the change and significance of serum pentraxin-3 (PTX-3) and syndecan-4 in children with chronic heart failure (CHF). METHODS: A total of 40 children with CHF who were admitted to the Department of Pediatrics of the First Affiliated Hospital of Zhengzhou University were enrolled as the heart failure group, and 30 children who underwent physical examination in the outpatient service during the same period of time were enrolled as the control group. The serum levels of PTX-3, syndecan-4, and N-terminal pro-brain natriuretic peptide (NT-proBNP) were compared between the two groups. RESULTS: The children with CHF had significant reductions in the serum levels of PTX-3, syndecan-4, and NT-proBNP after treatment. The levels of these markers in children with CHF were significantly higher than the control group before and after treatment (P < 0.05). The CHF children with grade II/III/IV cardiac function had significantly higher serum levels of PTX-3 and syndecan-4 than the control group (P < 0.05). The levels of PTX-3 and syndecan-4 were related to the severity of cardiac function. Compared with the grade II cardiac function group, the grade IV cardiac function group had significant increases in the serum levels of PTX-3 and syndecan-4 (P < 0.05). The serum level of PTX-3 was positively correlated with that of syndecan-4 in children with CHF (rs=0.999, P < 0.05); the serum level of PTX-3 was positively correlated with NT-proBNP, left ventricular mass index (LVMI), and cardiac function grade (rs=0.726, 0.736, and 0.934 respectively, P < 0.05) and was negatively correlated with left ventricular ejection fraction (LVEF) and left ventricular fractional shortening (LVFS) (rs=-0.852 and -0.767 respectively, P < 0.05); the serum level of syndecan-4 was positively correlated with NT-proBNP, LVMI, and cardiac function grade (rs=0.733, 0.743, and 0.934 respectively, P < 0.05) and was negatively correlated with LVEF and LVFS (rs=-0.856 and -0.771 respectively, P < 0.05). CONCLUSIONS: Serum PTX-3 and syndecan-4 may be involved in the development and progression of ventricular remodeling in children with CHF and may be used as markers for the diagnosis, cardiac function grading, and treatment outcome evaluation of children with heart failure.

[Clinical manifestations and gene mutation analysis of children with noncompaction of the ventricular myocardium: an analysis of 6 cases].

This article summarizes and analyzes the clinical features and gene mutation characteristics of children with noncompaction of the ventricular myocardium (NVM). For the 6 children with NVM (4 boys and 2 girls), the age of onset ranged from 3 months to 12 years. Of the 6 children, 5 had arrhythmia, 3 had cardiac insufficiency, 1 had poor mental state, and 1 had chest distress and sighing. NVM-related gene mutations were detected in 4 children, among whom 2 had MYH7 gene mutation, 1 had PRDM16 gene mutation, and 1 had mutations in the ACTN2 and TNNT2 genes. Four children had improvement in cardiac function. The two children with no significant improvement in cardiac function had a younger age of onset, a greater reduction in systolic function on echocardiography, and greater increases in myocardial enzyme and N-terminal pro-brain natriuretic peptide. It is concluded that for children with the initial symptoms of chest distress, sighing, arrhythmia, enlarged heart shadow, and increased myocardial enzyme, echocardiography and cardiac magnetic resonance are recommended for the diagnosis of NVM. NVM can have various genetic mutations.

[Changes in serum chromogranin A and urotensin II levels in children with chronic heart failure].

OBJECTIVE: To examine the changes in serum chromogranin A (CgA) and urotensin II (U II) levels in children with chronic heart failure (CHF) and their clinical significance. METHODS: A total of 58 children with CHF, among whom 17 had endocardial fibroelastosis (EFE) and 41 had dilated cardiomyopathy (DCM), were selected as CHF group, and 20 healthy children were selected as control group. Serum levels of CgA and U II were measured using enzyme-linked immunosorbent assay, and the level of N-terminal pro-brain natriuretic peptide (NT-proBNP) was determined by bi-directional lateral flow immunoassay. Ventricular remodeling indices were measured using echocardiography. The correlation between serum CgA and U II levels and ventricular remodeling was evaluated by Pearson correlation or Spearman's rank correlation analysis. RESULTS: There were no significant differences in serum CgA and NT-proBNP levels between children with grade II heart function and the control group (P>0.05). However, the serum CgA and NT-proBNP levels gradually increased as the heart function grade increased, and were significantly higher in grade III and IV children compared to those in the control group (P<0.05). U II levels were lower in children with grade II, III, or IV heart function than those in the control group (P<0.05), and significantly decreased with the aggravation of CHF (P<0.05). There were no significant differences in CgA and U II levels between patients with EFE and DCM (P>0.05). Serum CgA concentration was positively correlated with left ventricular mass index (LVMI), NT-proBNP, and cardiac function classification (r=0.279, 0.649, and 0.778 respectively; P<0.05), but was negatively correlated with left ventricular ejection fraction (LVEF), left ventricular fractional shortening (LVFS), and U II (r=-0.369, -0.322, and -0.718 respectively; P<0.05). Serum U II concentration was negatively correlated with NT-proBNP and cardiac function classification (r=-0.472 and -0.591 respectively; P<0.05), but was not correlated with LVMI, LVEF, and LVFS (P>0.05). CONCLUSIONS: CgA may play a role in ventricular remodeling in children with CHF. Serum CgA and U II may serve as a reference for the diagnosis and functional classification of heart failure.

[Change in serum follistatin-like protein 1 and its clinical significance in children with chronic heart failure].

OBJECTIVE: To investigate the change in the serum level of follistatin-like protein 1 (FSTL1) in children with chronic heart failure and its correlation with left ventricular remodeling. METHODS: A total of 45 children with chronic heart failure (CHF) between May 2014 and May 2015 were selected as the CHF group, among whom 21 had endocardial fibroelastosis (EFE) and 24 had dilated cardiomyopathy (DCM); another 30 healthy children were selected as the control group. Enzyme-linked immunosorbent assay was applied to measure the serum level of FSTL1. Radioimmunoassay was applied to measure N-terminal pro-brain natriuretic peptide, and echocardiography was applied to measure the indicators of left ventricular remodeling. The correlation between the serum level of FSTL1 and left ventricular remodeling was analyzed by Pearson correlation and Spearman′s rank correlation analysis. RESULTS: Before treatment, the CHF group had a significantly higher serum level of FSTL1 than the control group (P<0.05), which gradually increased with aggravation of CHF (P<0.05). The serum level of FSTL1 showed no significant difference between the EFE and DCM groups (P=0.176). Serum level of FSTL1 was positively correlated with left ventricular end-diastolic diameter (r=0.485, P=0.001), left ventricular mass (r=0.322, P=0.031), left ventricular mass index (r=0.353, P=0.017), and N-terminal pro-brain natriuretic peptide (r=0.562 P<0.001), and was negatively correlated with left ventricular ejection fraction (r=-0.436, P=0.003) and left ventricular minor axis decurtation rate (r=-0.436, P=0.003). CONCLUSIONS: FSTL1 might take part in the left ventricular remodeling in children with CHF, and the serum level of FSTL1 can be used as an objective index for clinical diagnosis and severity assessment of CHF in children.

Electronic structure and microscopic charge-transport properties of a new-type diketopyrrolopyrrole-based material.

Recently, diketopyrrolopyrrole (DPP)-based materials have attracted much interest due to their promising performance as a subunit in organic field effect transistors. Using density functional theory and charge-transport models, we investigated the electronic structure and microscopic charge transport properties of the cyanated bithiophene-functionalized DPP molecule (compound 1). First, we analyzed in detail the partition of the total relaxation (polaron) energy into the contributions from each vibrational mode and the influence of bond-parameter variations on the local electron-vibration coupling of compound 1, which well explains the effects of different functional groups on internal reorganization energy (λ). Then, we investigated the structural and electronic properties of compound 1 in its isolated molecular state and in the solid state form, and further simulated the angular resolution anisotropic mobility for both electron- and hole-transport using two different simulation methods: (i) the mobility orientation function proposed in our previous studies (method 1); and (ii) the master equation approach (method 2). The calculated electron-transfer mobility (0.00003-0.784 cm(2) V(-1) s(-1) from method 1 and 0.02-2.26 cm(2) V(-1) s(-1) from method 2) matched reasonably with the experimentally reported value (0.07-0.55 cm(2) V(-1) s(-1) ). To the best of our knowledge, this is the first time that the transport parameters of compound 1 were calculated in the context of band model and hopping models, and both calculation results suggest that the intrinsic hole mobility is higher than the corresponding intrinsic electron mobility. Our calculation results here will be instructive to further explore the potential of other higher DPP-containing quinoidal small molecules.

Anisotropic electron-transfer mobilities in diethynyl-indenofluorene-dione crystals as high-performance n-type organic semiconductor materials: remarkable enhancement by varying substituents.

In this study, the electron-transfer properties of alkynylated indenofluorene-diones with various substituents (SiMe3, SiPr3, and SiPh3) that function as n-type organic semiconductors were comparatively investigated at the first-principles DFT level based on the Marcus-Hush theory. The reorganization energies are calculated by the adiabatic potential-energy surface method, and the coupling terms are evaluated through a direct adiabatic model. The maximum value of the electron-transfer mobility of SiPr3 is 0.485 cm(2) V(-1) s(-1), which appears at the orientation angle of the conducting channel on the reference plane a-b near to 172°/352°. The predicted maximum electron mobility value of SiPr3 is nearly 26 times larger than that of SiPh3. This may be attributed to the largest number of intermolecular π-π interactions. In addition, the mobilities in all three crystals show remarkable anisotropic behavior. The calculated results indicate that SiPr3 could be an ideal candidate as a high-performance n-type organic semiconductor material. Our investigations not only give us an opportunity to completely understand the charge transport mechanisms, but also provide guidelines for designing materials for electronic applications.

Dermatoscope for the diagnosis of erythema with purpura induced by lidocaine/prilocaine cream: A case report.

BACKGROUND: Lidocaine/prilocaine (EMLA) cream is a local anesthetic that is applied to the skin or mucosa during painful therapeutic procedures with few reported side effects. CASE SUMMARY: Here, we report the use of dermatoscopy to identify a case of erythema with purpura, a rare side effect, after the application of 5% EMLA cream. CONCLUSION: We conclude that erythema with purpura is caused by irritation and toxicity associated with EMLA, but the specific mechanism by which the toxic substance affects skin blood vessels is unclear. In response to this situation and for cosmetic needs, we recommend tranexamic acid, in addition to routine therapy, to prevent changes in pigmentation in patients with dermatitis.

First-principles investigation of anisotropic electron and hole mobility in heterocyclic oligomer crystals.

Based on quantum chemistry calculations combined with the Marcus-Hush electron transfer theory, we investigated the charge-transport properties of oligothiophenes (nTs) and oligopyrroles (nPs) (n=6, 7, 8) as potential p- or n-type organic semiconductor materials. The results of our calculations indicate that 1) the nPs show intrinsic hole mobilities as high as or even higher than those of nTs, and 2) the vertical ionization potentials (VIPs) of the nPs are about 0.6-0.7 eV smaller than the corresponding VIPs of the nTs. Based on their charge-transport ability and hole-injection efficiency, the nPs have potential as p-type organic semiconducting materials. Furthermore, it was also found that the maximum values of the electron-transfer mobility for the nTs are larger by one-to-two orders of magnitude than the corresponding maximum values of hole-transfer mobility, which suggests that the nTs have the potential to be developed as promising n-type organic semiconducting materials owing to their electron mobility.

Promotional effect of platelet-rich plasma on hair follicle reconstitution in vivo.

BACKGROUND: Platelet-rich plasma (PRP) containing various growth factors has attracted attention in various medical fields. PRP has recently been used during hair transplantation to increase hair density. OBJECTIVE: To investigate the effects of PRP on hair follicle (HF) reconstitution. METHODS AND MATERIALS: Freshly isolated epidermal cells and cultured dermal papilla cells (DPCs) were mixed with various concentrations of activated PRP and transferred to a grafting chamber that was implanted onto the dorsal skin of nude mice. The chambers were removed 1 week after grafting, and HF formation was monitored for 4 weeks. RESULTS: We observed a significant difference (p < .05) in the number of newly formed follicles in the area of reconstituted skin (344 ± 27 with 10% PRP vs 288 ± 35 without PRP). PRP also shortened the time of hair formation significantly; the first hairs were observed in 18 ± 1 days using 10% PRP, versus 20 ± 1 days without PRP. CONCLUSION: A considerable effect of PRP on the time of hair formation and the yield of HF reconstitution was observed in this study. Considering the limited evidence available to judge its efficacy, further studies are required to investigate the mechanism of action of PRP.

[Comparison of prognosis in children with acute viral myocarditis induced ventricular premature beats originating from different positions and the clinical value of mgocardial perfusion ECT].

OBJECTIVE: To study the difference in prognosis for children with acute viral myocarditis induced ventricular premature beats (VPB) originating from different positions, and to study the role of 99Mtc-MIBI myocardial perfusion ECT in the prognostic evaluation of VPB. METHODS: The clinical data of 83 children with viral myocarditis induced VPB were retrospectively studied. They were divided into four groups according to the original site of VPB, as shown by the ECG: right ventricular (RV) outflow tract, RV anterior wall and apex, left ventricular (LV) outflow tract, LV anterior wall and apex. All patients were treated with anti-viral drugs and myocardial nutritional medicine. Short-term and long term outcomes in the four groups were compared. The relationship between the results of 99Mtc-MIBI myocardial perfusion ECT and prognosis in 40 patients was observed. RESULTS: There were no significant differences in short-term and long-term effective rates among the four groups (P>0.05). There were no differences in the ECT positive rates between the patients with VPB originating from RV and those with VPB originating from LV (P>0.05). The treatment effective rates of ECT-positive patients were higher than the treatment effective rates of ECT-negative ones (P<0.05). CONCLUSIONS: The short-term and long-term prognosis of children with VPB originating from different positions are not significantly different. In children with viral myocarditis induced VPB, positive ECT results suggest a better prognosis.

Quantitative Prediction of Charge Mobilities and Theoretical Insight into the Regulation of Site-Specific Trifluoromethylethynyl Substitution to Electronic and Charge Transport Properties of 9,10-Anthraquinone.

Herein, we systematically studied the electronic and conducting properties of 9,10-anthraquinone (AQ) and its derivatives and discussed the substitute-site effects on their organic field-effect transistor (OFET) properties in detail. Our calculation results show the influence of different substitute sites on the ionization potential (IP), electronic affinity (EA), reorganization energy (λ), electronic couplings (V), and anisotropic mobility (µ) of semiconducting materials, which mainly originates from the variations of the frontier molecular orbital charge distributions, the steric hindrance, and the conjugate degree. Combining quantum-chemical calculations with charge transfer theory, we simulated the intermolecular hopping rate in the organic crystals of AQ derivatives and predicted the fluctuation range of three-dimensional (3D) anisotropic charge carrier mobility for the first time. Our calculation results well reproduced the experimental observations and provided evidence for the determination of the optimal OFET conduction plane and channel direction relative to the crystal axis.

Engineering Metabolic Pathways for Cofactor Self-Sufficiency and Serotonin Production in Escherichia coli.

Serotonin is a neurotransmitter that plays an essential regulatory role in numerous cognitive and behavioral functions. Recent advances in synthetic biology have enabled engineering of non-natural biosynthetic pathways for serotonin production in E. coli. Here, an optimized heterologous serotonin biosynthetic pathway was engineered in E. coli and coupled with the biosynthetic and regeneration modules of the endogenous vital cofactor tetrahydrobiopterin (BH4) for efficient serotonin production using whole-cell catalysis. Further metabolic engineering efforts were performed to ensure an adequate endogenous BH4 supply, including enhancements of GTP biosynthesis and intracellular reducing power availability. Using the optimized fed-batch fermentation, an overall maximum serotonin yield of 40.3% (mol/mol) and a peak titer of 1.68 g/L (production rate of 0.016 g/L/h) were achieved. The strategies employed in this study show the promise of using E. coli for pterin self-sufficiency and high-level serotonin production, and the engineered strains hold the potential for use in industrial applications.

MAGI2-AS3 restrains proliferation, glycolysis, and triggers apoptosis in acute lymphoblastic leukemia via regulating miR-452-5p/FOXN3 pathway.

Objectives: MAGI2-AS3 is a cancer suppressor gene of multiple malignancies. Acute lymphoblastic leukemia (ALL) is an important type of leukemia that especially occurs in children. Our work evaluated the modulation of MAGI2-AS3 in ALL. Materials and Methods: qPCR and Western blotting were adopted for detection of target molecular expression. Growth and apoptosis were determined by CCK8 assay and Annexin V/PI staining. Glycolysis was detected by commercial kits. The direct binding between miR-452-5p and MAGI2-AS3 or FOXN3 was assessed by luciferase reporter assay. Tumor growth was measured in nude mice in vivo. Results: MAGI2-AS3 was down-regulated in ALL. Enforced expression of MAGI2-AS3 inhibited growth and glycolysis while promoting apoptosis of ALL cells. Moreover, MAGI2-AS3 up-regulated FOXN3 via sponging miR-452-5p. FOXN3 depletion abrogated MAGI2-AS3-mediated anti-cancer action. More importantly, MAGI2-AS3 repressed ALL cell growth in nude mice through regulation of miR-452-5p/FOXN3. Conclusion: MAGI2-AS3 inhibits ALL development via modulating miR-452-5p/FOXN3.

Genetic Characteristics of Resectable Colorectal Cancer with Pulmonary Metastasis.

The lung is the most common extra-abdominal metastasis site of colorectal cancer (CRC). This study aimed to investigate the genetic variation of pulmonary metastases (PM) and primary tumors in resectable CRC. The clinical data of 410 patients with PM after CRC surgery and 33 paraffin-embedded tissue samples from January 2012 to July 2019 in our hospital were collected retrospectively. Next, 450-panel gene detection technologies based on next-generation sequencing (NGS) were used to analyze the changes in the gene map and the overall variation in cancer-related genes in PM and primary tumors. After quality control, 19 samples were included in the final gene analysis. The results showed that APC (89.5%), TP53 (89.5%), and KRAS (53%) were the most common mutations in PM and primary tumors, but the gene amplification variation was enriched in primary tumors (4.6% vs. 11.4%). KRAS G12D was the most common site variation of the KRAS gene in both PM and primary tumors of CRC. There was no hotspot mutation in the TP53 locus in CRC, and the TP53 mutation in the PM was consistent with that in the primary lesion. The microsatellite instability (MSI) levels of 10 patients were MSS. The mean tumor mutation burden (TMB) of the primary tumor (5.3 muts·Mb-1) was slightly higher than that of metastasis (5.0 muts·Mb-1). In our institution, the genetic characteristics of resectable PM from CRC may be highly consistent with those of the primary tumor.

A novel mutation of RPGR in a Chinese family with X-linked retinitis pigmentosa.

AIM: To identify potential mutations and elucidate the clinical findings of male patients and female carriers of X-linked retinitis pigmentosa (XLRP) in a Chinese family. METHODS: A four generation pedigree was collected that consisted of 20 individuals. Genomic DNA was extracted from peripheral blood, and then the target fragments were amplified by PCR and sequenced directly. In addition, all affected patients and female carriers underwent comprehensively ophthalmic evaluation. RESULTS: A novel mutation c.2865G>A p.W955X in RPGR gene was identified of this family, including four affected individuals and eight carriers. All male patients, aging from 7 to 31y, tended to have more various, even potentially deleterious clinical features of RP. At the same time, individuals with heterozygous mutations (carriers) manifested a wide spectrum of clinical features. Herein, only two male patients and three female carriers manifested pathological myopia (PM). Among the female carriers, half of subjects who harbor poor visual acuity suffered esotropia or exotropia. Additionally, 16.7% and 66.7% of carriers had abnormal electroretinogram (ERG) and fundus, respectively. CONCLUSION: In this study, a novel mutation of the RPGR gene is identified, which broadens the spectrum of RPGR mutations, and elaborates the relationship between genotype and phenotype.

Density functional theory study on electron and hole transport properties of organic pentacene derivatives with electron-withdrawing substituent.

Attaching electron-withdrawing substituent to organic conjugated molecules is considered as an effective method to produce n-type and ambipolar transport materials. In this work, we use density functional theory calculations to investigate the electron and hole transport properties of pentacene (PENT) derivatives after substituent and simulate the angular resolution anisotropic mobility for both electron and hole transport. Our results show that adding electron-withdrawing substituents can lower the energy level of lowest unoccupied molecular orbital (LUMO) and increase electron affinity, which are beneficial to the electron injection and ambient stability of the material. Also the LUMO electronic couplings for electron transport in these pentacene derivatives can achieve up to a hundred meV which promises good electron transport mobility, although adding electron-withdrawing groups will introduce the increase of electron transfer reorganization energy. The final results of our angular resolution anisotropic mobility simulations show that the electron mobility of these pentacene derivatives can get to several cm(2) V(-1) s(-1), but it is important to control the orientation of the organic material relative to the device channel to obtain the highest electron mobility. Our investigation provide detailed information to assist in the design of n-type and ambipolar organic electronic materials with high mobility performance.