Electronic, optical and spectroscopic properties of N-dialkyl-imidazolium hexafluorophosphate (C<sub>N</sub>MIM.PF<sub>6</sub>) ionic liquid crystal molecules investigated by computational methods.

Gautam, Varsha; Mishra, Mirtunjai; Thapa, Khem B; Kumar, Jitendra; Singh, Devendra; Kumar, Devesh

Electronic, optical and spectroscopic properties of N-dialkyl-imidazolium hexafluorophosphate (C_NMIM.PF₆) ionic liquid crystal molecules investigated by computational methods.

Gautam, Varsha; Mishra, Mirtunjai; Thapa, Khem B; Kumar, Jitendra; Singh, Devendra; Kumar, Devesh.

Afiliação

Gautam V; Department of Physics, School of Physical and Decision Science, Babasaheb Bhimrao Ambedkar University (A Central University), Lucknow, UP, 226025, India.
Mishra M; Department of Physics, School of Physical and Decision Science, Babasaheb Bhimrao Ambedkar University (A Central University), Lucknow, UP, 226025, India.
Thapa KB; Department of Physics, School of Physical and Decision Science, Babasaheb Bhimrao Ambedkar University (A Central University), Lucknow, UP, 226025, India.
Kumar J; Department of Physics, School of Physical and Decision Science, Babasaheb Bhimrao Ambedkar University (A Central University), Lucknow, UP, 226025, India.
Singh D; Department of Physics, School of Physical and Decision Science, Babasaheb Bhimrao Ambedkar University (A Central University), Lucknow, UP, 226025, India. devendras193@gmail.com.
Kumar D; Department of Physics, School of Physical and Decision Science, Babasaheb Bhimrao Ambedkar University (A Central University), Lucknow, UP, 226025, India. dkclcre@yahoo.com.

J Mol Model ; 29(9): 274, 2023 Aug 07.

Article em En | MEDLINE | ID: mdl-37548776

Palavras-chave

B3LYP/6-31G(d); Density functional theory (DFT); Ionic liquid crystal (ILC) molecules; M06-2X; Nonlinear optical properties (NLO); Static and dynamic hyperpolarizability

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: J Mol Model Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Índia

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