QUANTUM CHEMICAL PREDICTION OF 2H-PYRAN VIBRATION SPECTRUM

被引:4
作者
BOHM, S
KUTHAN, J
机构
关键词
D O I
10.1135/cccc19900010
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:10 / 20
页数:11
相关论文
共 18 条
[1]  
[Anonymous], 1986, AB INITIO MOL ORBITA
[2]  
BAILEY GF, 1963, APPL SPECTROSC, V7, P156
[3]   CONFORMATIONAL BEHAVIOR OF ORGANIC CARBONYL-COMPOUNDS .1. MOLECULAR-ORBITAL APPROACH TO THE STUDY OF INTERNAL-ROTATION IN CONJUGATED ALDEHYDES AND KETONES [J].
BENASSI, R ;
SCHENETTI, L ;
TADDEI, F .
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1979, (05) :545-552
[4]   BASIS SET SELECTION FOR MOLECULAR CALCULATIONS [J].
DAVIDSON, ER ;
FELLER, D .
CHEMICAL REVIEWS, 1986, 86 (04) :681-696
[5]   BOND ORBITALS AND INTRA-MOLECULAR INTERACTIONS .1. BARRIERS TO ROTATION AND NONBONDED INTERACTIONS [J].
GAVEZZOTTI, A ;
BARTELL, LS .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (18) :5142-5146
[6]   INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES [J].
HARIHARA.PC ;
POPLE, JA .
THEORETICA CHIMICA ACTA, 1973, 28 (03) :213-222
[7]  
KANG F, 1985, DISS ABSTR INT B, V46, P840
[8]   PHOTOELECTRON-SPECTRA OF ORGANIC-COMPOUNDS .13. ELECTRONIC-STRUCTURE OF POLYENES AND UNSATURATED CARBONYL-COMPOUNDS [J].
KLESSINGER, M ;
GUNKEL, E .
TETRAHEDRON, 1978, 34 (24) :3591-3598
[9]   MO STUDY OF MOLECULAR AND ELECTRONIC-STRUCTURE OF 2H-PYRAN AND 4H-PYRAN [J].
KUTHAN, J ;
BOHM, S .
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, 1981, 46 (03) :759-771
[10]  
KUTHAN J, 1983, ADV HETEROCYCLIC CHE, V34