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Structural and vibrational study of a neurotransmitter molecule: Dopamine [4-(2-aminoethyl) benzene-1,2-diol].

التفاصيل البيبلوغرافية
العنوان: Structural and vibrational study of a neurotransmitter molecule: Dopamine [4-(2-aminoethyl) benzene-1,2-diol].
المؤلفون: Jha O; Laser and Spectroscopy Laboratory, Department of Physics, Institute of Science, Banaras Hindu University, Varanasi 221005, India. Electronic address: kant.omkant@gmail.com., Yadav TK; Laser and Spectroscopy Laboratory, Department of Physics, Institute of Science, Banaras Hindu University, Varanasi 221005, India., Yadav RA; Laser and Spectroscopy Laboratory, Department of Physics, Institute of Science, Banaras Hindu University, Varanasi 221005, India. Electronic address: rayadav@bhu.ac.in.
المصدر: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2018 Jan 15; Vol. 189, pp. 473-484. Date of Electronic Publication: 2017 Aug 02.
نوع المنشور: Journal Article
اللغة: English
بيانات الدورية: Publisher: Elsevier Country of Publication: England NLM ID: 9602533 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-3557 (Electronic) Linking ISSN: 13861425 NLM ISO Abbreviation: Spectrochim Acta A Mol Biomol Spectrosc Subsets: PubMed not MEDLINE
أسماء مطبوعة: Publication: : Amsterdam : Elsevier
Original Publication: [Kidlington, Oxford, U.K. ; Tarrytown, NY] : Pergamon, c1994-
مستخلص: Structural and vibrational studies for the most stable conformer of dopamine {4-(2-Aminoethyl) benzene-1, 2-diol} have been carried out at the DFT/B3LYP/6-311++G** level using the Gaussian 09 software. The IR and Raman spectra have been recorded and analyzed in light of the computed vibrational parameters using the DFT and the PEDs computed with the help of the GAR2PED software. Some of the fundamentals have considerably changed frequencies in going from benzene to dopamine. Except the rocking and wagging modes of the NH 2 group the other four modes are pure group modes. The rocking and wagging modes of the NH 2 group show mixing with the other modes. The two OH stretching vibrations are highly localized modes. The Kekule phenyl ring stretching mode is found to remain almost unchanged. The HOMO-LUMO study suggests the existence of charge transfer within the molecule and the energy gap supports the pharmacological active property of the dopamine molecule. The NBO analysis has been carried out to understand the proper and improper hydrogen bonding.
(Copyright © 2017. Published by Elsevier B.V.)
فهرسة مساهمة: Keywords: DFT; HOMO-LUMO; IR and Raman spectra; Molecular structure; NBO; Vibrational
تواريخ الأحداث: Date Created: 20170829 Date Completed: 20180206 Latest Revision: 20180206
رمز التحديث: 20231215
DOI: 10.1016/j.saa.2017.07.067
PMID: 28846977
قاعدة البيانات: MEDLINE
الوصف
تدمد:1873-3557
DOI:10.1016/j.saa.2017.07.067