A VIBRATIONAL ASSIGNMENT OF ADAMANTANE AND SOME OF ITS ISOTOPOMERS - EMPIRICAL VERSUS SCALED SEMIEPIRICAL FORCE-FIELD
A VIBRATIONAL ASSIGNMENT OF ADAMANTANE AND SOME OF ITS ISOTOPOMERS - EMPIRICAL VERSUS SCALED SEMIEPIRICAL FORCE-FIELD
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DOI：
10.1016/0584-8539(95)01416-r
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发表时间：
1995-09-01
影响因子：
4.4
通讯作者：
MLINARICMAJERSKI, K
中科院分区：
文献类型：
--
作者：
BISTRICIC, L;BARANOVIC, G;MLINARICMAJERSKI, K
利用价经验力场和同位素频移，记录了金刚烷-d(0)及其若干同位素体(金刚烷-1-d(1)、金刚烷-2-d（1)和金刚烷-2,2-d(2)）的拉曼光谱和红外光谱。通过在低对称同位素体或低温相中的活性，确定了少量金刚烷-d(0)的非活性基元。adamantane-d（16）的振动谱必须重新解释。利用adamantane-d(0), -d（16）和-1-d(1)的振动赋值对半经验AM1参数化得到的力场进行了缩放。对两种力场进行了比较。两者都以几乎相同的平均误差16厘米（-1）再现了观测到的频率。然而，与经验力场的27个参数相比，标度半经验力场中的参数只有9个。
Raman and infrared spectra of adamantane-d(0) and several of its isotopomers (adamantane-1-d(1), adamantane-2-d(1), and adamantane-2,2-d(2)) have been recorded and assigned using the valence empirical force field and isotopic frequency shifts. Few inactive fundamentals of adamantane-d(0) were located by means of their activity in either the low-symmetry isotopomers or the low-temperature phase. The vibrational spectrum of adamantane-d(16) had to be reinterpreted. The force field obtained from the semiempirical AM1 parametrization was scaled using the vibrational assignments for adamantane-d(0), -d(16) and-1-d(1). The two force fields were compared. Both reproduced the observed frequencies with practically the same average error of 16 cm(-1). However, the number of parameters in the scaled semiempirical force field is only nine compared with 27 of the empirical force field.