A First Principles DFT Study of Novel 1,3,5-triphenyl-2-pyrazolines

被引：0

作者：

Kumar, Vipin ^{[1
]}

Kishor, Shyam ^{[1
]}

Doble, Mukesh ^{[2
]}

Ramaniah, Lavanya M. ^{[3
]}

机构：

[1] JV Coll, Dept Chem, Baraut 250611, UP, India

[2] Indian Inst Technol Madras, Dept Biotechnol, Madras 600036, Tamil Nadu, India

[3] Bhabha Atom Res Ctr, High Pressure & Synchrotron Radiat Phys Div, Bombay 400085, Maharashtra, India

来源：

SOLID STATE PHYSICS, PTS 1 AND 2 | 2012年 / 1447卷

关键词：

DFT; Pyrazolines; Chemical reactivity;

D O I：

10.1063/1.4709935

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The structures, energetics, and global reactivity descriptors of some novel 1,3,5-triphenyl-2-pyrazolines, in both neutral and charged states, are investigated using density-functional theory, by using the Becke-Lee-Yang-Parr (BLYP) generalized gradient corrections to the local spin density approximation exchange and correlation energy, norm-conserving pseudopotentials, and a plane-wave expansion of the Kohn-Sham orbitals.

引用

页码：171 / +

页数：2

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