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
收藏
页码：171 / +
页数：2
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