Mobile Health System for Meeting Health Information Needs in Patients With Head and Neck Cancer Undergoing Radiotherapy: Development and Feasibility Study.

Patients with head and neck cancer undergoing radiotherapy encounter physical and psychosocial challenges, indicating unmet needs. Mobile health technology can potentially support patients. This single-armed feasibility study included 30 patients with head and neck cancer undergoing radiotherapy. Patients were asked to use the Health Enjoy System, a mobile health support system that provides a disease-related resource for 1 week. We assessed the usability of the system and its limited efficacy in meeting patients' health information needs. The result showed that the system was well received by patients and effectively met their health information needs. They also reported free comments on the system's content, backend maintenance, and user engagement. This study supplies a foundation for further research to explore the potential benefits of the Health Enjoy System in supporting patients with head and neck cancer.

Factors influencing turnover intention among male nurses in China: A large-scale descriptive correlational study.

AIM: This study examined the correlation among turnover intention, emotional intelligence and job burnout in male nurses and determined its influencing factors. BACKGROUND: The number of male nurses has increased in China; however, the turnover rate is very high. Nurses' turnover intention is related to job burnout and emotional intelligence. INTRODUCTION: Recent studies have shown that job burnout and emotional intelligence are related to medical and health institution employees' intention to leave their jobs. It is not clear if the same conclusions can be drawn about male nurses. METHODS: For this cross-sectional study, 627 male nurses were recruited from across China between May and July 2018. Data were collected through an online questionnaire, and Pearson's product-moment correlation coefficient and multiple linear regression were performed to analyse the data. RESULTS: There was a weak negative, moderate positive and moderate negative correlation between turnover intention and emotional intelligence, turnover intention and job burnout, and emotional intelligence and job burnout, respectively. Factors that significantly affected turnover intention among male nurses included job burnout, young age, lack of interest in nursing and working in the emergency department. CONCLUSION: The study revealed the factors that affected male nurses' turnover intention and the relationships between turnover intention, emotional intelligence and job burnout. IMPLICATIONS FOR NURSING MANAGEMENT AND SOCIAL POLICY: Hospital managers should provide necessary help and support to reduce male nurse turnover rates and incorporate emotional intelligence training. The policy should eliminate the unfair college admission practices for students choosing nursing majors, raise the nursing profession's salaries and vigorously develop specialty nursing. In addition, diversified values should be promoted, and stereotypes of male nurses in nursing should be broken.

NK-derived exosome miR-1249-3p inhibits Mycobacterium tuberculosis survival in macrophages by targeting SKOR1.

Murine Natural Killer cells were cultivated in vitro to isolate NK-derived exosomes. Subsequent quantification via qPCR confirmed enrichment of miR-1249-3p. Ana-1 murine macrophages were cultured in vitro and subsequently inoculated with Mycobacterium tuberculosis (MTB) strain H37Rv. NK-exo and NK-exo miR-1249-3p were separately applied to the infection model, followed by immunological assays conducted post-48-hour co-culture. Western blot analyses corroborated that NK-exo exhibited exosomal marker proteins Granzyme A (GzmA), Granzyme B (GzmB), and Perforin (PFN), alongside a notable enrichment of miR-1249-3p. Functionally, NK-exo augmented the expression levels of Caspase-9,-8, and -3, as well as PARP, while attenuating the expression of NLRP3, ASC, and Cleaved-Caspase-1. Furthermore, qPCR demonstrated an up-regulation of Caspase-9, -8, and -3, along with pro-apoptotic factors Bax and Bid, and a concomitant down-regulation of the anti-apoptotic factor Bcl-2. The expression levels of inflammatory markers ASC, NLRP3, Cleaved-Caspase-1, and IL-1ß were concomitantly decreased. ELISA findings indicated diminished levels of TNF-α and ROS secretion. NK-exo miR-1249-3p specifically targeted and attenuated the expression of SKOR-1, engendering up-regulation of apoptosis-associated proteins and down-regulation of inflammation-related proteins, consequently affecting cellular fate.Our empirical evidence substantiates that NK-exo induces macrophage apoptosis, thereby mitigating MTB survival. Furthermore, NK-exo miR-1249-3p directly targets and inhibits SKOR-1 expression, leading to macrophage apoptosis and consequently hampering the proliferation of MTB. The data implicate the potential therapeutic relevance of NK-exo and miR-1249-3p in managing drug-resistant tuberculosis.

Hymenobacter endophyticus sp. nov., isolated from wheat leaf tissue.

A bacterium, designated strain ZK17L-C2T, was isolated from the leaf tissues of wheat (Triticum aestivum) collected in Chengdu, Sichuan Province, PR China. It is aerobic, non-motile, Gram-negative, rod-shaped and red-to-pink in colour. Phylogenetic analysis based on 16S rRNA gene sequences showed that strain ZK17L-C2T belonged to the genus Hymenobacter and was most closely related to Hymenobacter rigui KCTC 12533T (98.68 %) and Hymenobacter metallilatus 9PBR-2T (98.19 %). Digital DNA-DNA hybridization (dDDH) values between strain ZK17L-C2T and these two type strains were 26.6 and 26.5 %, and average nucleotide identity (ANI) values were 84.9 and 84.8 %, respectively; these values are lower than the proposed and generally accepted species boundaries for dDDH and ANI. The genomic DNA G+C content of strain ZK17L-C2T was 59.4 mol%. It can grow at pH 5.5-7.5 and 15-30 °C, which is different from the closely related type strains. The major fatty acids of strain ZK17L-C2T were iso-C15 : 0, C16 : 0 and C18 : 0. Overall, the results from biochemical, chemical taxonomy and phylogenetic analyses indicate that strain ZK17L-C2T (=CGMCC 1.19373T=KCTC 92184 T) represents a new species of the genus Hymenobacter, for which the name Hymenobacter endophyticus sp. nov. is proposed.

Human Toll-like receptor 2 genetic polymorphisms with tuberculosis susceptibility: A systematic review and meta-analysis.

BACKGROUND: Toll-like receptor 2 (TLR2) is a crucial factor in the development of tuberculosis. However, no studies have explored the association between TLR2 polymorphisms and tuberculosis susceptibility. OBJECTIVES: This study aimed to explore the correlation between tuberculosis susceptibility and TLR2 polymorphisms (rs3804099, rs3804100, rs1898830, rs5743708, rs121917864, and (-196-174) del). METHODS: All relevant online databases including PubMed, CNKI, WANFANG DATA, and METSTR-FMRS were systematically searched. STATA17.0 (Stata Corp LP, College Station, Texas, USA) was used. RESULTS: A total of 37 studies, covering six polymorphisms and comprising 9,474 cases and 10,295 controls, were included in this analysis. rs3804099(C vs T: OR = 1.00, 95 % CI: 0.93-1.08, CC + TC vs TT: OR = 1.04, 95 % CI: 0.98-1.10), rs3804100 (C vs T: OR = 1.19, 95 % CI: 0.93-1.07, CC + TC vs TT: OR = 0.97, 95 % CI: 0.89-1.06), rs1898830(G vs A: OR = 0.90, 95 % CI: 0.81-1.00, GG + AG vs AA: OR = 0.87, 95 % CI: 0.67-1.12), (-196 ∼174) del polymorphism (Del vs Ins: OR = 0.93,95 % CI: 0.76-1.14, DD + DI vs II: OR = 0.92,95 % CI: 0.72-1.17). CONCLUSIONS: This study indicated that only the TLR2 rs5743708 polymorphism exhibited a significant association with a higher tuberculosis risk, while TLR2 rs3804099, rs3804100, rs1898830, rs121917864, and (-196-174) del polymorphisms were not associated with tuberculosis susceptibility.

Superhydrophobic Pseudosupertetrahedral Sulfido Metalate Clusters for Constructing Liquid Marbles.

One pseudopentasupertetrahedral chalcogenidometalate cluster, [(BuSn)3SnCd4S13(OH)]·6(H+DMP) (PPS-1; H+DMP = protonated 3,5-dimethylpiperidine), has been isolated by use of an organotin precursor. They are arranged to generate two types of tetrahedrally patterned cages, which further interconnect to form a diamond network. Owing to the covalent attachment of abundant alkyl groups, PPS-1 exhibits excellent hydrophobicity and could be used as an assembly substance for building liquid marbles.

Thiophenol-spaced 2D coordination polymers with extraordinary alkali resistance and efficient photothermal conversion.

Coordination polymers (CPs) based on metal-sulfur bonds are rare; we herein realize a series of thiol-functionalized linker-based CPs (thiol-CPs), MTBT (M = Fe, Co and Zn; TBT = dehydrated 4,4'-thiobisbenzenethiol), which feature an anionic two-dimensional (2D) network, [M(TBT)2]n2n-, with the tetrahedral coordination unit {MS4} serving as a node. These compounds exhibit excellent hydrolytic stability, especially in alkaline solution (20M NaOH for five days), which is the highest value reported for CPs so far. In addition, among them, CoTBT displays favorable photo-thermal conversion effectiveness under an energy power of 0.5 W cm-2 808 nm laser irradiation for 15 s, with the temperature rising rapidly from room temperature to 135.2 °C.

The discovery and characterization of a novel chitinase with dual catalytic domains from a Qinghai-Tibetan Plateau wetland soil metagenome.

A novel chitinase (P1724) was discovered from a Qinghai-Tibetan plateau microbial metagenome. P1724 contains two GH18 family catalytic domains and is phylogenetically distant from any of the chitinases studied. P1724 and its truncated versions, P1724(∆cGH18) and P1724(∆nGH18), were produced in Escherichia coli and characterized. Using colloidal chitin as substrate, the three recombinant proteins showed maximum hydrolytic activities at 40 °C, pH 5.0-6.0 and 0-0.5 M NaCl, and were cold adaptive, as they remained active at 4 °C; their chitinase activities were decreased with the presence of Cu2+ and EDTA, but increased with Ba2+ and Ca2+; they all showed both chitobiosidase and endochitinase activities. Compared to P1724(∆nGH18), P1724 and P1724(∆cGH18) shared more similarities in temperature and pH stabilities, NaCl tolerance, and substrate affinity, suggesting the N-terminal GH18 domain contributed more than the C-terminal GH18 did in biochemical characteristics of P1724. kcat/Km value of P1724 was significantly higher than the sum values of P1724(∆cGH18) and P1724(∆nGH18), which indicated that two GH18 domains of P1724 worked cooperatively in degrading chitin. This study has not only broadened the understanding of unknown chitinases in nature but also discussed the strategy of adding additional catalytic domains in enzyme engineering.

Pedobacter chitinilyticus sp. nov., a chitin-degrading bacterium isolated from wheat leaf tissue.

A bacterium, designated strain CM134L-2T, was isolated from a chitin-enriched wheat leaf microbiome in Chengdu, Sichuan province, China. It was Gram-stain-negative, strictly aerobic, non-spore-forming, motile, rod-shaped, and bright yellow in colour. Strain CM134L-2T grew at 4-35 °C, at pH 6.0-9.0 and could use chitin as the only carbon resource. Phylogenetic analysis based on 16S rRNA gene sequences showed that strain CM134L-2T was most closely related to Pedobacter nanyangensis Q-4T (97.7 %) and Pedobacter zeaxanthinifaciens TDMA-5T (97.4 %). Digital DNA-DNA hybridization (dDDH) values between strain CM134L-2T with these two type strains were 26.8  and 20.8 %, respectively, and average nucleotide identity (ANI) values were 83.2 and 76.2 %; these values are lower than the proposed and generally accepted species boundaries of 70 % for dDDH and 95-96 % for ANI, which suggests strain CM134L-2T represents a novel species. The genomic DNA G+C content of strain CM134L-2T was 39.3 mol%, menaquinone-7 was the major respiratory quinone, phosphatidylethanolamine was the major polar lipid and the major components of the cellular fatty acids were iso-C15 : 0, and C16 : 1ω7c/C16 : 1ω6c (summed feature 3); these features supported the affiliation of strain CM134L-2T to the genus Pedobacter. Overall, strain CM134L-2T belongs to the genus Pedobacter, but can be classified as a novel species, for which the name Pedobacter chitinilyticus sp. nov. is proposed. The type strain is CM134L-2T (=CGMCC 1.16520T=KCTC 62643T).

Intramolecular hydrogen bonding promoted excited state double proton transfer mechanism based on a typical molecule: Porphycene.

The double excited state intramolecular proton transfer (ESIPT) mechanisms of porphycene, were theoretically studied. The primary bond lengths, IR vibrational spectra and hydrogen-bond energy indicate that the intramolecular hydrogen bonds were strengthened in the first excited state, which facilitate the ESIPT processes. To elucidate the proposed mechanism, the potential-energy surfaces of the ground state and first excited state were constructed as functions of NH bond lengths and its relative torsional angle rotation. The intramolecular proton transfer of prophycene is more likely to occur through lengthwise pathway and proceed in the concerted coordinated transfer manner.

EBV transformation induces overexpression of hMSH2/3/6 on B lymphocytes and enhances γδT-cell-mediated cytotoxicity via TCR and NKG2D.

The engagement of Epstein-Barr virus (EBV)-induced protein ligands in γδ T-cell-mediated anti-EBV immunity, especially in EBV-associated B-cell malignancies, has not been fully elucidated. Previously we reported the overexpression of human MutS homologue 2 (hMSH2), a stress-inducible protein ligand for human γδ T-cells, on EBV-transformed B lymphoblastic cell lines (B-LCLs). In this study, we first generated EBV-transformed B-LCLs from peripheral blood mononuclear cells of healthy volunteers with B95-8 cellular supernatant and cyclosporine A. Secondly, we demonstrated the significantly elevated cell surface protein expression and mRNA transcription of hMSH2 in EBV-transformed B-LCLs, 3D5 and EBV-positive B lymphoma cell line Daudi and Raji. Thirdly, hMSH2-mediated recognition of EBV-transformed B malignant cells by human γδ T-cells was confirmed by specific antibody blocking and siRNA interference. Both TCRγδ and NKG2D participated in hMSH2-mediated recognition of EBV-transformed B malignant cells. Furthermore, hMSH3 and hMSH6, the companion proteins of hMSH2, along with CD98, were found overexpressed on the surface of EBV-transformed malignant B-cells. We concluded that the induced overexpression of hMSH proteins might serve as early alerting biomarkers emerged in EBV-related B-cell malignances or as potential targets for establishing γδ T-cell-based therapeutic immunotherapies towards EBV infection.

Autoimmune liver disease-related autoantibodies in patients with biliary atresia.

AIM: To investigate the prevalence and clinical significance of autoimmune liver disease (ALD)-related autoantibodies in patients with biliary atresia (BA). METHODS: Sera of 124 BA patients and 140 age-matched non-BA controls were assayed for detection of the following autoantibodies: ALD profile and specific anti-nuclear antibodies (ANAs), by line-blot assay; ANA and anti-neutrophil cytoplasmic antibody (ANCA), by indirect immunofluorescence assay; specific ANCAs and anti-M2-3E, by enzyme linked immunosorbent assay. Associations of these autoantibodies with the clinical features of BA (i.e., cytomegalovirus infection, degree of liver fibrosis, and short-term prognosis of Kasai procedure) were evaluated by Spearman's correlation coefficient. RESULTS: The overall positive rate of serum autoantibodies in preoperative BA patients was 56.5%. ALD profile assay showed that the positive reaction to primary biliary cholangitis-related autoantibodies in BA patients was higher than that to autoimmune hepatitis-related autoantibodies. Among these autoantibodies, anti-BPO was detected more frequently in the BA patients than in the controls (14.8% vs 2.2%, P < 0.05). Accordingly, 32 (25.8%) of the 124 BA patients also showed a high positive reaction for anti-M2-3E. By comparison, the controls had a remarkably lower frequency of anti-M2-3E (P < 0.05), with 6/92 (8.6%) of patients with other liver diseases and 2/48 (4.2%) of healthy controls. The prevalence of ANA in BA patients was 11.3%, which was higher than that in disease controls (3.3%, P < 0.05), but the reactivity to specific ANAs was only 8.2%. The prevalence of ANCAs (ANCA or specific ANCAs) in BA patients was also remarkably higher than that in the healthy controls (37.9% vs 6.3%, P < 0.05), but showed no difference from that in patients with other cholestasis. ANCA positivity was closely associated with the occurrence of postoperative cholangitis (r = 0.61, P < 0.05), whereas none of the autoantibodies showed a correlation to cytomegalovirus infection or the stages of liver fibrosis. CONCLUSION: High prevalence of autoantibodies in the BA developmental process strongly reveals the autoimmune-mediated pathogenesis. Serological ANCA positivity may be a useful predictive biomarker of postoperative cholangitis.

Ornithinibacillus salinisoli sp. nov., a moderately halophilic bacterium isolated from a saline-alkali soil.

A taxonomic study was performed on strain LCB256T, which was isolated from a saline-alkali soil sample taken from northwestern China. Cells of strain LCB256T were Gram-stain-positive, aerobic, rod-shaped and grew at 3-17 % (w/v) NaCl (optimum 10-15 %), 10-52 °C (optimum 25-30 °C) and pH 7.0-9.0 (optimum 8.0). Phylogenetic analysis based on 16S rRNA gene sequences indicated that strain LCB256T was most closely related to the two genera of Ornithinibacillus and Oceanobacillus, showing highest sequence similarity to Oceanobacillus limi KCTC 13823T (97.8 %) and Ornithinibacillus bavariensis WSBC 24001T (97.2 %). The peptidoglycan amino acid type was found to be A4ß and the major respiratory quinone was determined to be MK-7. The polar lipid profile of strain LCB256T contained diphosphatidylglycerol, phosphatidylglycerol, one unidentified phospholipid and two unidentified aminolipids. The dominant cellular fatty acids were anteiso-C15 : 0 and iso-C15 : 0. The G+C content of genomic DNA was 39.3 mol%. DNA-DNA relatedness values between strain LCB256T and Ornithinibacillus halophilus KCTC 13822T and Oceanobacillus limi KCTC 13823T were 46.2 and 34.8 %, respectively. Based on this polyphasic taxonomic study, a novel species of the genus Ornithinibacillus, Ornithinibacillussalinisoli sp. nov. is proposed. The type strain is LCB256T (=CGMCC 1.15809T=KCTC 33862T).

Planococcus salinus sp. nov., a moderately halophilic bacterium isolated from a saline-alkali soil.

A novel aerobic, Gram-stain-positive, motile, moderately halophilic and coccoid bacterial strain, designated LCB217T, was isolated from a saline-alkali soil in north-western China and identified using a polyphasic taxonomic approach. Growth occurred with 3-15 % (w/v) NaCl (optimum 3-5 %), at 10-45 °C (optimum 30 °C) and at pH 7.0-9.0 (optimum pH 9.0). Strain LCB217T contained MK-7 and MK-8 as the predominant menaquinones and anteiso-C15 : 0, iso-C14 : 0 and iso-C16 : 0 as the major fatty acids. The polar lipids from strain LCB217T consisted of diphosphatidylglycerol, phosphatidylglycerol, phosphatidylethanolamine, phosphatidylcholine, one unidentified phospholipid, one unidentified aminophospholipid and one unidentified lipid. The peptidoglycan type was A4α (l-Lys-d-Glu). Phylogenetic analysis of the 16S rRNA gene sequence showed that strain LCB217T belonged to the genus Planococcus and was closely related to the type strains Planococcus plakortidis AS/ASP6 (II)T (98.2 % similarity), Planococcus maitriensis S1T (97.7 %) and Planococcus salinarum ISL-16T (97.2 %). The G+C content of the genomic DNA was 49.4 mol%. DNA-DNA relatedness values between strain LCB217T andPlanococcusplakortidis AS/ASP6 (II)T, Planococcusmaitriensis S1T andPlanococcussalinarum ISL-16T were 29.5, 38.1 and 39.5 %, respectively. On the basis of the phenotypic, phylogenetic and genomic data, strain LCB217T represents a novel species of the genus Planococcus, for which the name Planococcus salinus sp. nov. is proposed. The type strain is LCB217T (=CGMCC 1.15685T=KCTC 33861T).

Characterization of Trichococcus paludicola sp. nov. and Trichococcus alkaliphilus sp. nov., isolated from a high-elevation wetland, by phenotypic and genomic analyses.

Two psychrotolerant facultative anaerobes, strains B7-2T and B5T, were isolated from the Zoige Wetland on the Qinghai-Tibetan Plateau. The 16S rRNA gene sequences of strains B7-2T and B5T shared high similarity (>99 %) with those of the type strains of the genus Trichococcus, while their digital DNA-DNA hybridization values with each other (49 %) and with the reference type strains (48-23 %) were lower than 70 %, which suggest that they represent two novel species of the genus Trichococcus. Cells of strains B7-2T and B5T were immotile cocci, grew in the temperature range of 4-37 °C (optimum 25 °C) and were alkaliphilic with optimum growth at pH 9.0. The major components of the cellular fatty acids were C16 : 0, anteiso-C17 : 0 and C18 : 0 for strain B7-2T, and C16 : 0, anteiso-C17 : 0, C18 : 1ω9c and C18 : 0 for strain B5T. The genomic DNA G+C contents were 46.0 and 46.7 mol% for strains B7-2T and B5T, respectively. Based on physiological and genomic characteristics, it is suggested that strains B7-2T and B5T represent two novel species within the genus Trichococcus, for which the names Trichococcus paludicola sp. nov. and Trichococcus alkaliphilus sp. nov. are proposed. The type strains are B7-2T (=DSM 104691T=KCTC 33886T) and B5T (=DSM 104692T=KCTC 33885T), respectively.

Paludicola psychrotolerans gen. nov., sp. nov., a novel psychrotolerant chitinolytic anaerobe of the family Ruminococcaceae.

A psychrotolerant chitinolytic bacterium, designated NC1253T, was isolated from Zoige wetland on the Qinghai-Tibetan Plateau. This strain was a Gram-stain-positive, spore-forming and rod-shaped anaerobe. NC1253T grew at 4-35 °C, at pH 6.0-8.5 and could grow on chitin as the only carbon resource. Phylogenetic analysis, based on the 16S rRNA gene sequence, showed that strain NC1253T represented a novel bacterial genus within the family Ruminococcaceae. Strain NC1253T has less than 91.0 % similarity with other type strains, such as Harryflintia acetispora V20-281aT (90.9 %), Clostridium methylpentosum DSM 5476T (90.8 %), Anaerotruncus colihominis DSM 17241T (89.8 %), Eubacterium siraeum DSM 15702T (89.6 %), and Acetanaerobacterium elongatum Z7T (89.6 %). The major components of the cellular fatty acids were iso-C14 : 0, anteiso-C15 : 0, C16 : 0 and anteiso-C17 : 0. The genomic DNA G+C content was 35.4 mol%. Phenotypic, chemotaxonomic and phylogenetic characteristics allowed strain NC1253T to be clearly distinguished from genera in the family Ruminococcaceae. On the basis of polyphasic taxonomic data, the isolate is considered to represent a novel genus and novel species in the family Ruminococcaceae, for which the name Paludicola psychrotolerans gen. nov., sp. nov., is proposed. The type species is NC1253T (DSM 104738T=KCTC 15582T).

Mechanism for the Excited-State Multiple Proton Transfer Process of Dihydroxyanthraquinone Chromophores.

The single and dual cooperated proton transfer dynamic process in the excited state of 1,5-dihydroxyanthraquinone (1,5-DHAQ) was theoretically investigated, taking solvent effects (ethanol) into account. The absorption and fluorescence spectra were simulated, and dual fluorescence exhibited, which is consistent with previous experiments. Analysis of the calculated IR and Raman vibration spectra reveals that the intramolecular hydrogen bonding interactions (O20-H21···O24 and O22-H23···O25) are strengthened following the excited proton transfer process. Finally, by constructing the potential energy surfaces of the ground state, first excited singlet state, and triplet state, the mechanism of the intramolecular proton transfer of 1,5-DHAQ can be revealed.

The dynamic changes and interactional networks of prokaryotic community between co-digestion and mono-digestions of corn stalk and pig manure.

Anaerobic co-digestion is considered to be an efficient way to improve the biogas production. The abundance, dynamic and interactional networks of prokaryotic community were investigated between co-digestion and mono-digestions of corn stalk and pig manure in mesophilic batch test. Co-digestion showed higher methane production, and contributed to suitable microenvironment as well as stable prokaryotic community structure. The highest methane production was achieved with the highest relative abundance of Methanosaeta. Prokaryotic community in mono-digestions might inhibited by FA or FVFA. The functional modules in co-digestion and mono-digestion of pig manure clustered together with bigger size and higher degree, and the connections of metabolic functions were better-organized, which means high-efficient utilization of substrate and prevention of the two digestion systems crash. The partial mantel tests showed the functional modules were significantly affected by environmental factors. These results further explained that why co-digestion was more efficient than mono-digestion owing to suitable microenvironment.

Detailed theoretical investigation of excited-state intramolecular proton transfer mechanism of a new chromophore II.

In the present work, TDDFT has been used to investigate the excited state intramolecular proton transfer (ESIPT) mechanism of a new chromophore II [Sensors and Actuators B: Chemical. 202 (2014) 1190]. The calculated absorption and fluorescence spectra agree well with experimental results. In addition, two types of II configurations are found in the first excited state (S1), which can be ascribed to the ESIPT reaction. Based on analysis of the calculated infrared (IR) spectra of O-H stretching vibration as well as the hydrogen bonding energies, the strengthening of the hydrogen bond in the S1 state has been confirmed. The frontier molecular orbitals (MOs), Hirshfeld charge distribution and the Natural bond orbital (NBO) have also been analyzed, which displays the tendency of the ESIPT process. Finally, potential energy curves of the S0 and S1 states were constructed, demonstrating that the ESIPT reaction can be facilitated based on the photo-excitation.