The molecular structure and vibrational spectra of 1-amino-5-benzoyl-4-phenylpyrimidin-2(1H) by Hartree-Fock and density functional methods

被引：4

作者：

Atalay, Y. ^{[1
]}

Yakuphanoglu, F.

Sekerci, M.

机构：

[1] Sakarya Univ, Fac Arts & Sci, Dept Phys, Sakarya, Turkey

[2] Firat Univ, Fac Arts & Sci, Dept Phys, Elazig, Turkey

[3] Firat Univ, Fac Arts & Sci, Dept Chem, Elazig, Turkey

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2006年 / 65卷 / 3-4期

关键词：

1-amino-5-benzoyl-4-phenylpyrimidin-2(1H); IR spectra; DFT; HF; vibrational assignment; crystal structure;

D O I：

10.1016/j.saa.2006.02.001

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The molecular structure and vibrational spectra of 1-amino-5-benzoyl-4-phenylpyrimidin-2(1H) (C17H13N3O2) have been investigated by Hartree-Fock and density functional method using standard B3LYP with 6-31G(d) basis set. The calculated results of the geometric bond lengths and bond angles obtained by using HF and DFT (B3LYP) are in very good agreement with the experimental values. Comparison of the observed fundamental vibrational frequencies of 1-amino-5-benzoyl-4-phenylpyrimidin-2(1H) (C17H13N3O2) and calculated results by density functional B3LYP and Hartree-Fock methods indicate that B3LYP is superior to the scaled Hartree-Fock approach for molecular vibrational problems. (c) 2006 Elsevier B.V.. All rights reserved.

引用

页码：964 / 968

页数：5

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