Structure, MESP and HOMO-LUMO study of 10-Acetyl- 10H-phenothiazine 5-oxide using vibrational spectroscopy and quantum chemical methods

Autor:	Bhawani Datt Joshi, Poonam Tandon, Sudha Jain
Jazyk:	angličtina
Rok vydání:	2012
Předmět:	APTZ ab initio DFT IR Raman MESP Technology Technology (General) T1-995 Science
Zdroj:	Bibechana, Vol 9 (2012)
Druh dokumentu:	article
ISSN:	2091-0762 2382-5340
Popis:	In this communication, we have presented the geometry optimization, complete vibrational study with potential energy distribution (PED) and frontier orbital energy gap for the 10-Acetyl-10H-phenothiazine 5-oxide (APTZ) molecule using ab initio Hartree-Fock (HF) and density functional theory (DFT/B3LYP) method employing 6-311++G(d,p) basis set. The calculated IR and Raman spectra with their intensities, molecular electrostatic potential (MESP) surface and highest occupied molecular orbital (HOMO) - lowest unoccupied molecular orbital (LUMO) plot have been given. DOI: http://dx.doi.org/10.3126/bibechana.v9i0.7151 BIBECHANA 9 (2013) 38-49
Databáze:	Directory of Open Access Journals
Externí odkaz:	https://doaj.org/article/35d457f133ba4fe3addbda1d19ff43c0 Zobrazit plný text záznamu View record in DOAJ