摘要
用ＭＮＤＯ法研究了亮氨酸、异亮氨酸分子几何构型与热力学性质之间的关系，讨论了分子中非键合原子之间的相互作用．计算表明，Ｎ—Ｈ…Ｏ＝Ｃ分子内氢键不易形成．用各种方法计算了它们的气态生成焓，并加以比较．还发现在异亮氨酸中１，４－相互作用引起的扭曲效应是存在的，文中给出其校正值［Ｓ＇］．
The molecular geometries and (g) of L-leucine and L-isoleucine werecalculated by MNDO method. The intraction of non-bonding H atoms for two molecules isdiscussed. It is impossible to form N-H…O=C intramolecular hydrogen bond from calculated results. The correctional value of 1,4-non-bonding atomic twist effect is given. (g) of MNDO calculations shows fair agreement with the value of other methods.
出处
《武汉大学学报（自然科学版）》
CSCD
1995年第4期439-443,共5页
Journal of Wuhan University(Natural Science Edition)
关键词
亮氨酸
异亮氨酸
MNDO
生成焓
热力学
L-leucine, L-isoleucine, (g), MNDO,correctional value of twist effect
