X-ray crystal and DFT study of a potent anti-HIV-1 agent: 2-(5,5-Dioxido-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-4(2H)-yl)-N′-[(3-nitrophenyl)methylidene]acetohydrazide

被引：1

作者：

Saif, Muhammad Jawwad ^{[1
]}

Ahmad, Matloob ^{[2
]}

Idrees, Nazeran ^{[3
]}

机构：

[1] Govt Coll Univ, Dept Appl Chem, Faisalabad 38000, Pakistan

[2] Govt Coll Univ, Dept Chem, Faisalabad 38000, Pakistan

[3] Govt Coll Univ, Dept Math, Faisalabad 38000, Pakistan

来源：

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY | 2016年 / 15卷 / 05期

关键词：

1,2-Benzohiazine; Pyrazolobenzothiazine; DFT Studies; XRD Studies; DERIVATIVES;

D O I：

10.1142/S0219633616500383

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

This study presents structural features of an important benzothiazine derivative -2-(5,5-Dioxido- 3-phenylpyrazolo[4,3-c][1,2] benzothiazin-4(2H)-yl)-N'-[(3-nitrophenyl) methylidene] acetohydrazide. Molecular structure is characterized by single crystal XRD and compared with optimized geometry at B3LYP/6-31G(d,p) and PBE0/6-31G(d,p) levels of density functional theory (DFT). Simulated properties (1H-NMR & IR) are in good correlation with experimental results. Electronic properties (coefficients of HOMO and LUMO) are also presented.

引用

页数：11

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