Erratum: Spectroscopic Investigations of Hydrogen Bonding Interactions in the Gas Phase. X. Properties of the Hydrogen-Bonded Heterodimer HCN$cdots$HF Determined from Hyperfine Coupling and Centrifugal Distortion Effects in Its Ground-State Rotational Spectrum
Erratum: Spectroscopic Investigations of Hydrogen Bonding Interactions in the Gas Phase. X. Properties of the Hydrogen-Bonded Heterodimer HCN$cdots$HF Determined from Hyperfine Coupling and Centrifugal Distortion Effects in Its Ground-State Rotational Spectrum
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勘误表：气相氢键相互作用的光谱研究。
DOI：
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发表时间：
1986
期刊：
影响因子：
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通讯作者：
L. C. Willoughby
中科院分区：
文献类型：
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作者：
A. Legon;D. Millen;L. C. Willoughby
用脉冲喷嘴、傅里叶变换、微波光谱等方法观测了HCN的六种同位素HCN-HF-HF的振动基态转动光谱，并对其进行了分析，得到了转动常数B 0、离心畸变常数DJ和各种超精细耦合常数Xi（D）、X3（14 N）和D4。5中的化合物（下标是指编号方案H（1）C（2）N（3）N-甲基-N-甲基-N-甲基-N-甲基-H（4）F（5））。同位素物质B 0 / MH ZD J /kH Z Xi（D）/kH Z X 3（14 N）/MH ZD 4，5（H，F）/kH Z HC 15 N氮杂双环戊二烯HF 3573 5874（2）6.97（2）─ ─ 242（6）HC 15 N氮杂双环戊二烯DF 3551.5110 6.83 269（4）（i = 4）─ ─ HC 14 N氮杂双环戊二烯HF 3591.1552 6.99 ─ ─ 4.098（4）─ 218（6）HC 14 N超声波测距仪DF 3569.6576 6.86 259（2）（i = 4）-4.096（1）─ DC 15 N超声波测距仪HF 3360.3549 5.85 186（5）（i = 1）─ 244（4）DC 15 N超声波测距仪DF 3338.0824 5.81 { 181（10）（i = 1）─ ─ 283（7）（i = 4）B 0值可用于确定二聚体的几何构型，DJ值可用于确定氢键伸缩力常数k σ，超精细偶合常数可提供亚基内部动力学的信息。D核四极耦合常数和H、F核自旋-核自旋耦合常数的分析表明，在形成HCN → HF的异二聚体时，H-F键延长了0.14A。（1 A = 10 - 10 m = 10 - 1 nm。）
The rotational spectra of six isotopic species of HCN∙ ∙ ∙HF in their vibrational ground states have been observed by pulsed-nozzle, Fourier-transform, microwave spectroscopy and have been analysed to yield the rotational constants B 0 , centrifugal distortion constants D J and various hyperfine coupling constants X i (D), X 3 ( 14 N) and D 4, 5 as follows (subscripts refer to the numbering scheme H (1) C (2) N (3) ∙ ∙ ∙H (4) F (5) ). isotopic species B 0 / MH Z D J /kH Z X i (D)/kH Z X 3 ( 14 N)/MH Z D 4, 5 (H, F)/kH Z HC 15 N∙ ∙ ∙HF 3573 5874(2) 6.97(2) ─ ─ –242(6) HC 15 N∙ ∙ ∙DF 3551.5110 6.83 269(4)( i = 4) ─ ─ HC 14 N∙ ∙ ∙HF 3591.1552 6.99 ─ –4.098(4) –218(6) HC 14 N∙ ∙ ∙DF 3569.6576 6.86 259(2)( i = 4) –4.096(1) ─ DC 15 N∙ ∙ ∙HF 3360.3549 5.85 186(5)( i = 1) ─ –244(4) DC 15 N∙ ∙ ∙DF 3338.0824 5.81 { 181(10) ( i = 1) ─ ─ 283(7) ( i = 4) The B 0 values lead to conclusions about the dimer geometry, the D J values allow the hydrogen bond stretching force constant k σ to be determined and the hyperfine coupling constants provide information about the internal dynamics of the subunits. An analysis of the D nuclear quadrupole coupling and H, F nuclear spin nuclear-spin coupling constants demonstrates that the H—F bond lengthens by 0.14 A when the heterodimer HCN∙ ∙ ∙HF is formed. (1 A = 10 –10 m = 10 –1 nm.)