2-DIMENSIONAL NMR-STUDIES OF FLEXIBLE MOLECULES IN LIQUID-CRYSTALS - ORIENTATIONAL ORDER AND CONFORMATIONAL PROBABILITIES OF N-HEXANE

被引:40
作者
GOCHIN, M
PINES, A
ROSEN, ME
RUCKER, SP
SCHMIDT, C
机构
[1] UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT & CHEM SCI,BERKELEY,CA 94720
[2] UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
基金
美国国家科学基金会;
关键词
D O I
10.1080/00268979000100501
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
By means of two-dimensional N.M.R. spectroscopy, the sixteen time-averaged magnetic dipolar couplings between proton spins of partially (non-selectively) deuterated n-hexane oriented in a liquid crystal are determined. Using multiple-quantum N.M.R. together with simple models of the solute energy in the liquid crystalline environment, the dipole couplings are assigned to specific pairs of protons on the hexane molecule. One of the parameters of the models is the trans-gauche energy difference, for which the value consistent with the N.M.R. observations is about 3.5kJmol-1, higher than the usually assumed values of about 2.0 kJmol-1. The order tensors and conformational probabilities derived from the data and models are presented and the possibility of extending these experiments to larger molecules is discussed briefly. © 1990 Taylor & Francis Ltd.
引用
收藏
页码:671 / 695
页数:25
相关论文
共 55 条
[1]   CONFORMATIONAL ENERGIES OF N-ALKANES AND RANDOM CONFIGURATION OF HIGHER HOMOLOGS INCLUDING POLYMETHYLENE [J].
ABE, A ;
JERNIGAN, RL ;
FLORY, PJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1966, 88 (04) :631-&
[2]   2-DIMENSIONAL SPECTROSCOPY - APPLICATION TO NUCLEAR MAGNETIC-RESONANCE [J].
AUE, WP ;
BARTHOLDI, E ;
ERNST, RR .
JOURNAL OF CHEMICAL PHYSICS, 1976, 64 (05) :2229-2246
[3]   GENERALIZED WREATH PRODUCT METHOD FOR THE ENUMERATION OF STEREO AND POSITION ISOMERS OF POLYSUBSTITUTED ORGANIC-COMPOUNDS [J].
BALASUBRAMANIAN, K .
THEORETICA CHIMICA ACTA, 1979, 51 (01) :37-54
[4]   GRAPH THEORETICAL CHARACTERIZATION OF NMR GROUPS, NONRIGID NUCLEAR-SPIN SPECIES AND THE CONSTRUCTION OF SYMMETRY ADAPTED NMR SPIN FUNCTIONS [J].
BALASUBRAMANIAN, K .
JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (07) :3321-3337
[5]   AN NMR TECHNIQUE FOR TRACING OUT THE CARBON SKELETON OF AN ORGANIC-MOLECULE [J].
BAX, A ;
FREEMAN, R ;
FRENKIEL, TA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1981, 103 (08) :2102-2104
[6]   VAN DER WAALS VOLUMES + RADII [J].
BONDI, A .
JOURNAL OF PHYSICAL CHEMISTRY, 1964, 68 (03) :441-+
[7]  
BURNELL EE, 1987, B MAGN RESON, V9, P4
[8]   ENTHALPY DIFFERENCE OF ROTATIONAL ISOMERS IN LIQUID BUTANE AND PENTANE FROM INFRARED-SPECTRA [J].
COLOMBO, L ;
ZERBI, G .
JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (04) :2013-2014
[9]   INVESTIGATION OF HEAD GROUP-BEHAVIOR OF LAMELLAR LIQUID-CRYSTALS - AN EXPERIMENTAL AND STATISTICAL MECHANICAL STUDY OF POTASSIUM PALMITATE/D2O [J].
DELIKATNY, EJ ;
BURNELL, EE .
MOLECULAR PHYSICS, 1989, 67 (04) :775-797
[10]  
DEVAURE J, 1979, NOUV J CHIM, V3, P579