FT-IR, molecular structure, first order hyperpolarizability, NBO analysis, HOMO and LUMO and MEP analysis of 1-(10H-phenothiazin-2-yl)ethanone by HF and density functional methods.

Vipin Das, K G; Yohannan Panicker, C; Narayana, B; Nayak, Prakash S; Sarojini, B K; Al-Saadi, Abdulaziz A

Vipin Das, K G; Yohannan Panicker, C; Narayana, B; Nayak, Prakash S; Sarojini, B K; Al-Saadi, Abdulaziz A.

Afiliação

Vipin Das KG; Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India.
Yohannan Panicker C; Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India. Electronic address: cyphyp@rediffmail.com.
Narayana B; Department of Studies in Chemistry, Mangalore University, Mangalagangothri, Karnataka, India.
Nayak PS; Department of Studies in Chemistry, Mangalore University, Mangalagangothri, Karnataka, India.
Sarojini BK; Industrial Chemistry Division, Department of Studies in Chemistry, Mangalore University, Mangalagangothri, Karnataka, India.
Al-Saadi AA; Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia.

Spectrochim Acta A Mol Biomol Spectrosc ; 135: 162-71, 2015 Jan 25.

Article em En | MEDLINE | ID: mdl-25062062

Assuntos

Elétrons; Modelos Moleculares; Fenotiazinas/química; Teoria Quântica; Eletricidade Estática; Conformação Molecular; Espectroscopia de Infravermelho com Transformada de Fourier; Vibração

Palavras-chave

FTIR; Hyperpolarizability; MEP; NBO; PED; Phenothiazine

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Fenotiazinas / Teoria Quântica / Modelos Moleculares / Elétrons / Eletricidade Estática Idioma: En Ano de publicação: 2015 Tipo de documento: Article

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