（E）-苯甲醛肟的微波光谱与分子构象

Microwave Spectrum and Molecular Conformation of (E)-Benzaldehyde Oxime.

作者信息

Kuze N, Sato M, Maue K, Usami T, Sakaizumi T, Ohashi O, Iijima K

机构信息

Faculty of Science and Technology, Sophia University, 7-1 Kioi-cho, Tokyo, Chiyoda-ku, 102-8554, Japan

出版信息

J Mol Spectrosc. 1999 Aug;196(2):283-289. doi: 10.1006/jmsp.1999.7882.

DOI:10.1006/jmsp.1999.7882

PMID:10409458

Abstract

The microwave spectrum of (E)-benzaldehyde oxime, C(6)H(5)-CH&dbond;NOH and C(6)H(5)-CH&dbond;NOD, has been observed in the frequency range from 26.5 to 40.0 GHz. The spectrum of the ground vibrational state was assigned and fitted to the Watson's A-reduced Hamiltonian to obtain these rotational and centrifugal distortion constants: A = 5183.13(29) MHz, B = 895.367(3) MHz, C = 763.819(3) MHz, Delta(J) = 0.019(3) kHz, and Delta(JK) = 0.204(7) kHz for the normal species, and A = 5158.4(23) MHz, B = 869.44(2) MHz, C = 744.34(2) MHz, Delta(J) = 0.023(2) kHz, and Delta(JK) = 0.193(7) kHz for the deuterated species. The values of the DeltaI (=I(c) - I(a) - I(b)) obtained for the normal and deuterated species were -0.295(6) and -0.28(5) a.m.u. Å(2), respectively. The molecular conformation of this molecule was a planar one in which the values of the dihedral angles, CCNO and CNOH, were almost 180 degrees and 180 degrees, respectively. Copyright 1999 Academic Press.

摘要

已在26.5至40.0吉赫兹的频率范围内观测到（E）-苯甲醛肟（C₆H₅-CH=N-OH）和C₆H₅-CH=N-OD的微波谱。对基振动态的谱进行了归属，并将其拟合到沃森A简化哈密顿量上，以获得以下转动和离心畸变常数：对于正常物种，A = 5183.13(29)兆赫兹，B = 895.367(3)兆赫兹，C = 763.819(3)兆赫兹，Δ(J) = 0.019(3)千赫兹，以及Δ(JK) = 0.204(7)千赫兹；对于氘代物种，A = 5158.4(23)兆赫兹，B = 869.44(2)兆赫兹，C = 744.34(2)兆赫兹，Δ(J) = 0.023(2)千赫兹，以及Δ(JK) = 0.193(7)千赫兹。正常物种和氘代物种的ΔI（=I(c) - I(a) - I(b)）值分别为-0.295(6)和-0.28(5)原子质量单位·埃²。该分子的分子构象为平面构象，其中二面角CCNO和CNOH的值分别几乎为180度和180度。版权所有1999年学术出版社。