Tatamitani Y, Kuwano S, Fuchigami K, Oe S, Ogata T
Faculty of Science, Shizuoka University, Shizuoka, Ohya, 422-8529, Japan
J Mol Spectrosc. 1999 Aug;196(2):189-196. doi: 10.1006/jmsp.1999.7863.
The microwave spectrum of 1-bromo-1-fluoroethane, CHBrF-CH(3) and CHBrF-CH(2)D ((79/81)Br), has been studied for the first time from 8 to 41 GHz. A least-squares analysis of the observed a- and b-type transition frequencies gave rotational and centrifugal distortion constants and components of the bromine nuclear quadrupole coupling constant tensor in the principal axes system as follows: A = 8979.428(5) MHz, B = 2883.898(3) MHz, C = 2310.535(3) MHz, Delta(J) = 0.74(2) kHz, Delta(JK) = 2.49(3) kHz, Delta(K) = 5.3(5) kHz, delta(J) = 0.146(1) kHz, delta(K) = 2.75(4) kHz, chi(aa) = 493.49(29) MHz, chi(bb) - chi(cc) = -38.89(11) MHz, and ||chi(ab) || = 161.8(28) MHz for the CH(79)BrF-CH(3) species; A = 8979.257(5) MHz, B = 2859.072(3) MHz, C = 2294.572(3), Delta(J) = 0.76(2) kHz, Delta(JK) = 2.51(3) kHz, Delta(K) = 4.5(4) kHz, delta(J) = 0.145(1) kHz, delta(K) = 2.70(4) kHz, chi(aa) = 412.42(27) MHz, chi(bb) - chi(cc) = -32.56 (11) MHz, and ||chi(ab) || = 133.3(3) MHz for the CH(81)BrF-CH(3) species. The structural parameters are calculated from the 24 observed rotational constants, and electronic properties of the carbon-bromine bond in 1-bromo-1-fluoroethane are evaluated from the observed nuclear quadrupole coupling constants. These molecular properties are compared with those of other related molecules. The molecular structure of 1-bromo-1-fluoroethane is found to be very close to that of 1,1-difluoroethane except for the C-Br bond. Copyright 1999 Academic Press.
首次在8至41吉赫兹范围内研究了1-溴-1-氟乙烷（CHBrF-CH(3) 和CHBrF-CH(2)D ((79/81)Br)）的微波光谱。对观测到的a型和b型跃迁频率进行最小二乘法分析，得到了主轴系中的转动常数、离心畸变常数以及溴核四极耦合常数张量的分量，具体如下：对于CH(79)BrF-CH(3) 物种，A = 8979.428(5)兆赫兹，B = 2883.898(3)兆赫兹，C = 2310.535(3)兆赫兹，Δ(J) = 0.74(2)千赫兹，Δ(JK) = 2.49(3)千赫兹，Δ(K) = 5.3(5)千赫兹，δ(J) = 0.146(1)千赫兹，δ(K) = 2.75(4)千赫兹，χ(aa) = 493.49(29)兆赫兹，χ(bb) - χ(cc) = -38.89(11)兆赫兹，且||χ(ab) || = 161.8(28)兆赫兹；对于CH(81)BrF-CH(3) 物种，A = 8979.257(5)兆赫兹，B = 2859.072(3)兆赫兹，C = 2294.572(3)，Δ(J) = 0.76(2)千赫兹，Δ(JK) = 2.51(3)千赫兹，Δ(K) = 4.5(4)千赫兹，δ(J) = 0.145(1)千赫兹，δ(K) = 2.70(4)千赫兹，χ(aa) = 412.42(27)兆赫兹，χ(bb) - χ(cc) = -32.56 (11)兆赫兹，且||χ(ab) || = 133.3(3)兆赫兹。根据24个观测到的转动常数计算结构参数，并根据观测到的核四极耦合常数评估1-溴-1-氟乙烷中碳 - 溴键的电子性质。将这些分子性质与其他相关分子的性质进行比较。发现除了C - Br键外，1-溴-1-氟乙烷的分子结构与1,1-二氟乙烷非常接近。版权所有1999年学术出版社。
