AB-INITIO STUDY ON THE STRUCTURE OF 2,4-DIMETHYL-1,3-PENTADIENE

被引：0

作者：

LI, XK ^{[1
]}

ZHAO, B ^{[1
]}

ZHAO, YN ^{[1
]}

LI, BF ^{[1
]}

SUN, JZ ^{[1
]}

机构：

[1] JILIN UNIV,INST THEORET CHEM,STATE KEY LAB SUPERHARD MAT,KEY LAB MOLEC SPECTRUM & MOLEC STRUCT,CHANGCHUN 130023,PEOPLES R CHINA

来源：

CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE | 1995年 / 16卷 / 08期

关键词：

AB INITIO; 2,4-DIMETHYL-1,3-PENTADIENE; S-ISOMERS;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Various conformers of 2,4-PD have been studied using ab initio calculation with different basis sets. It has been found that s-trans and s-cis are stable conformers, the s-trans is more stable one, Geometrical parameters and mulliken analysis of these two stable conformers have been studied. The influence of basis set on geometrical parameters was discussed, Thermodynamic constants of the stable conformers' were calculated and compared with experimental result.

引用

页码：1259 / 1264

页数：6

共 8 条

[1] [Anonymous], 1986, AB INITIO MOL ORBITA
[2] MOLECULAR-FORCE FIELDS OF S-TRANS-1,3-BUTADIENE AND THE 2ND STABLE CONFORMER
FURUKAWA, Y
TAKEUCHI, H
HARADA, I
TASUMI, M
[J]. BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1983, 56 (02) : 392 - 399
[3] AN ABINITIO STUDY OF THE CIS-CONFORMERS AND TRANS-CONFORMERS OF 1,3-BUTADIENE, ACROLEIN AND GLYOXAL - EVIDENCE FOR A STABILIZING INTERACTION IN CIS-ACROLEIN
GEORGE, P
BOCK, CW
TRACHTMAN, M
[J]. JOURNAL OF MOLECULAR STRUCTURE, 1980, 69 (DEC) : 183 - 200
[4] GEORGE WO, 1977, J C S PERKIN, P1311
[5] GUO C, 1987, WULI HUAXUE XUEBAO, V3, P48
[6] CONFORMATIONS OF 1,2-DIMETHOXYETHANE FROM AB-INITIO ELECTRONIC-STRUCTURE CALCULATIONS
JAFFE, RL
SMITH, GD
YOON, DY
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (49): : 12745 - 12751
[7] AB-INITIO STUDIES OF THE CONFORMATION DEPENDENCE OF THE SPECTRA OF STABLE CONFORMERS OF N-PENTANE AND N-HEXANE
MIRKIN, NG
KRIMM, S
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (51): : 13887 - 13895
[8] ZHAO B, 1989, CHINESE SCI BULL, V34, P1700

← 1 →