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Vibrational spectra and structural-dynamical models of the 2-, 3- and 4-biphenylmethanoles

机译：振动光谱和2-，3-和4-联苯甲烷的结构动态模型

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In connection with experimental IR spectra of the 2-, 3-, and 4-biphenylmethanols in solid crystal state the presence of the hydrogen bond in their samples was found. Using the density functional theory (B3LYP/6-31G*), the following parameters of the compounds mentioned above and of their H-bond complexes, which are formed in solid crystal phase have been computed: the energies, structures, dipole moments, polarizabilities, frequencies of the normal modes in harmonic approximation, IR intensities, Raman activities. On the basis of analysis of experimental spectra and modeling results the issues about crystal structure peculiarities of 2-, 3-, and 4-biphenylmethanols and about the influence of H-bond on the dynamics of their molecular systems were made.

机译：结合固体晶体状态的2-，3-和4-联苯甲醇的实验IR光谱，发现其样品中的氢键存在。使用密度函数理论（B3LYP / 6-31G *），已经计算出上述化合物的以下参数，其H键合复合物形成为固体晶相：能量，结构，偶极矩，偏光性，谐波近似的正常模式的频率，红外强度，拉曼活动。在实验光谱分析和建模的基础上，制备了2-，3-和4-联苯甲醇的晶体结构特性和H键对其分子系统动态的问题的问题。

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来源
《Saratov Meeting》|2007年||共10页
会议地点
作者
L. M. Babkov; J. Baran; N. A. Davydova; K. E. Uspenskiy;
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正文语种
中图分类工程光学;
关键词
biphenylmethanol; H-bond; IR spectra; B3LYP;

机译：联苯甲醇;H键;IR光谱;B3LYP;

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Vibrational spectra and structural-dynamical models of the 2-, 3- and 4-biphenylmethanoles

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