ABINITIO STUDY OF 4-MONOSUBSTITUTED PYRIMIDINES IN GROUND AND EXCITED N-]PI-STAR STATES

被引：10

作者：

DELBENE, JE

机构：

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1981年 / 2卷 / 03期

关键词：

D O I：

10.1002/jcc.540020306

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

收藏

页码：251 / 260

页数：10

相关论文

共 8 条

[1] MOLECULAR-ORBITAL THEORY OF HYDROGEN-BOND .16. COMPARATIVE-STUDY OF PYRIDINE AND DIAZINES AS PROTON ACCEPTORS IN GROUND AND EXCITED N-] PI] STATES [J].

DELBENE, JE .

CHEMICAL PHYSICS, 1976, 15 (03) :463-472

[2] MOLECULAR-ORBITAL THEORY OF THE HYDROGEN-BOND - N-]PI-STAR TRANSITIONS IN MONOSUBSTITUTED PYRIDINES AND THEIR COMPLEXES WITH H2O [J].

DELBENE, JE .

CHEMICAL PHYSICS, 1980, 50 (01) :1-10

[3] ABINITIO MOLECULAR-ORBITAL STUDY OF 2-MONOSUBSTITUTED AND 4-MONOSUBSTITUTED PYRIDINES [J].

DELBENE, JE .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (21) :6184-6189

[4] MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .5. MOLECULAR THEORY OF BOND SEPARATION [J].

HEHRE, WJ ;

DITCHFIELD, R ;

RADOM, L ;

POPLE, JA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (16) :4796-+

[5] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS [J].

HEHRE, WJ ;

STEWART, RF ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (06) :2657-+

[6]

MASON SF, 1973, PHYSICAL METHODS HET, V2, P1

[7] ELECTRONIC POPULATION ANALYSIS ON LCAO-MO MOLECULAR WAVE FUNCTIONS .1. [J].

MULLIKEN, RS .

JOURNAL OF CHEMICAL PHYSICS, 1955, 23 (10) :1833-1840

[8] NEW DEVELOPMENTS IN MOLECULAR ORBITAL THEORY [J].

ROOTHAAN, CCJ .

REVIEWS OF MODERN PHYSICS, 1951, 23 (02) :69-89