DIPOLAR CHARACTERISTICS OF THE IMINE-GROUP AND ITS HYDROGEN-BONDS - A QUANTUM-CHEMICAL AND EXPERIMENTAL APPROACH

被引：0

作者：

PEETERS, D ^{[1
]}

HUYSKENS, P ^{[1
]}

NELIS, K ^{[1
]}

机构：

[1] LAB FYSICOCHEM STRALINGSCHEM,B-3001 HEVERLEE,BELGIUM

来源：

BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 1991年 / 95卷 / 01期

关键词：

DIPOLE MOMENT; MOLECULAR INTERACTIONS; MOLECULAR STRUCTURE; QUANTUM CHEMISTRY; WAVE FUNCTIONS;

D O I：

暂无

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The dipole moments of two aliphatic imines and their hydrogen bonded phenol complexes were determined experimentally. A value of 1.63 D was found for isopropyl, N isopropyl imine and 1.60 D for tertio butyl, N isobutyl imine. Their complexes with phenol, 3,5 dichloro- and para nitro phenol are respectively of 3.45, 4.57 and 6.99 D for the first and 3.69, 4.67 and 7.10 D for the second. This experimental study was completed by a theoretical study of model imines and their complexes with watermethanol and formic acid. The theoretical results explain through structural and electronic arguments the variation of the dipole moments. They furnish also values of the angles which are indispensable for the discussion of experimental dipole increments. The dipole increments obtained show clearly the strength of the H-bond obtained with imine bases as well as its sensibility to the strength of the associated acid.

引用

页码：1 / 9

页数：9

共 50 条

[31] QUANTUM-CHEMICAL CHARACTERISTICS OF C4H9LI INITIATORS WITH VARIOUS STRUCTURE OF BUTYL GROUP
YAKIMANSKII, AV
YERUSALIMSKII, BL
VYSOKOMOLEKULYARNYE SOEDINENIYA SERIYA B, 1992, 34 (02): : 32 - 36
[32] Synthesis, characterization of a novel molecule containing imine group, investigation of its quantum chemical, molecular docking and ADME properties
Yilmaz, Zeliha Nur
Dede, Bulent
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2022, 40 (24): : 13727 - 13737
[33] Experimental and quantum-chemical studies on the three-particle fragmentation of neutral triatomic hydrogen -: art. no. 062506
Galster, U
Baumgartner, F
Müller, U
Helm, H
Jungen, M
PHYSICAL REVIEW A, 2005, 72 (06):
[34] FT-IR SPECTROSCOPIC STUDIES OF POLYURETHANES .2. ABINITIO QUANTUM CHEMICAL STUDIES OF THE RELATIVE STRENGTHS OF CARBONYL AND ETHER HYDROGEN-BONDS IN POLYURETHANES
BANDEKAR, J
KLIMA, S
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1992, 48 (10): : 1363 - 1370
[35] QUANTUM-CHEMICAL CALCULATION OF THE REACTION OF SINGLET METHYLENE AND ITS ALKYL DERIVATIVES WITH THE SIMPLEST SATURATED-HYDROCARBONS AND THE HYDROGEN MOLECULE
IOFFE, AI
NEFEDOV, OM
BULLETIN OF THE ACADEMY OF SCIENCES OF THE USSR DIVISION OF CHEMICAL SCIENCE, 1988, 37 (05): : 942 - 946
[36] NONEMPIRICAL QUANTUM-CHEMICAL STUDY OF THE ADSORPTION OF MOLECULAR-HYDROGEN AND THE MECHANISM OF ITS HETEROLYTIC DISSOCIATION ON ALUMINUM-OXIDE
SENCHENYA, IN
KAZANSKII, VB
KINETICS AND CATALYSIS, 1988, 29 (06) : 1158 - 1163
[37] HYDROGEN-BOND VIBRATIONS OF SUBSTITUTED PHENOLS WITH TRIMETHYLAMINE N-OXIDE - COMPARISON OF QUANTUM-CHEMICAL CALCULATIONS WITH EXPERIMENTAL RESULTS
RABOLD, A
ZUNDEL, G
JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (32): : 12158 - 12163
[38] Quercetin and its Complex with Cyclodextrin against Oxidative Damage of Mitochondria and Erythrocytes: Experimental Results in vitro and Quantum-Chemical Calculations
Ilyich T.V.
Veiko A.G.
Lapshina E.A.
Zavodnik I.B.
Biophysics, 2018, 63 (4) : 537 - 548
[39] Regioselectivity of the 1,3-dipolar cycloaddition of fluorinated fluoren-9-iminium ylides to heteroelement-containing dipolarophiles: Experimental and quantum-chemical study
M. S. Novikov
A. F. Khlebnikov
M. A. Egarmin
M. V. Shevchenko
V. A. Khlebnikov
R. R. Kostikov
D. Vidovic
Russian Journal of Organic Chemistry, 2006, 42 : 1800 - 1812
[40] Regioselectivity of the 1,3-dipolar cycloaddition of fluorinated fluoren-9-iminium ylides to heteroelement-containing dipolarophiles: Experimental and quantum-chemical study
Novikov, M. S.
Khlebnikov, A. F.
Egarmin, M. A.
Shevchenko, M. V.
Khlebnikov, V. A.
Kostikov, R. R.
Vidovic, D.
RUSSIAN JOURNAL OF ORGANIC CHEMISTRY, 2006, 42 (12) : 1800 - 1812

← 1 2 3 4 5 →