NITROGEN NUCLEAR-QUADRUPOLE COUPLING-CONSTANTS AND HEAVY-ATOM SUBSTITUTION GEOMETRY OF TERT-BUTYL NITRITE

被引:7
作者
HEINEKING, N
JAGER, W
GERRY, MCL
机构
[1] Department of Chemistry, The University of British Columbia, Vancouver, BC V6T 1Z1
关键词
D O I
10.1016/0022-2852(92)90529-W
中图分类号
O64 [物理化学(理论化学)、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号
070203 ; 070304 ; 081704 ; 1406 ;
摘要
The microwave spectra of tert-butyl nitrite, including all of its heavy-atom singly substituted isotopomers, have been observed with a pulsed molecular beam microwave Fourier transform spectrometer. The analysis resulted in the following substitution structure parameters: r(OtN) = 118.18(8) pm, r(NOb) = 141.75(8) pm, r(ObCα) = 143.75(6) pm, r(CαCi) = 152.34(3) pm, r(CαCo) = 152.90(4) pm, {measured angle}(OtNOb) = 111.6(2)°, {measured angle}(NObCα) = 111.8(2)°, {measured angle}(ObCαCi) = 103.0(1)° {measured angle}(ObCαCo) = 110.1(1)°, and τ(NObCαCo) = 61.6(1)°. The molecule has an ab-plane of symmetry. All measurements on the isotopically labeled species have been made using the isotopomers in their natural abundances. From the nuclear quadrupole hyperfine structures of the normal isotopic species and the [13Ci]-labeled species, the elements of the nitrogen coupling tensor and its orientation in the bond axis system of the molecule have been determined to be χzz = -5.53(17) MHz, χxx = +2.15(17) MHz, χyy = +3.377(1) MHz, and θ(a,x) = 24.3(13)°. Thus, the z-axis of the coupling tensor is inclined to the bisector of the OtNOb-angle by about 16.5° toward the OtN-bond. © 1992.
引用
收藏
页码:403 / 412
页数:10
相关论文
共 12 条
[1]  
ANDERSON RJ, 1967, THESIS U CALIFORNIA
[2]   MICROWAVE-SPECTRUM OF TRANS, GAUCHE, TRANS-PROPYL NITRITE [J].
ENDO, K ;
HIRAYAMA, S ;
SUGIMURA, Z ;
SUZUKI, N ;
KAMURA, Y .
NIPPON KAGAKU KAISHI, 1985, (08) :1519-1522
[3]   MICROWAVE-SPECTRUM AND STRUCTURE OF ISOPROPYL NITRITE [J].
ENDO, K ;
OKAMATSU, H ;
KAMURA, Y .
NIPPON KAGAKU KAISHI, 1983, (03) :327-331
[4]   MICROWAVE-SPECTRUM AND STRUCTURE OF METHYL NITRITE [J].
ENDO, K ;
KAMURA, Y .
NIPPON KAGAKU KAISHI, 1977, (05) :729-731
[5]   MICROWAVE-SPECTRUM AND STRUCTURE OF ETHYL NITRITE [J].
ENDO, K ;
KOSHIBA, T ;
SAITO, H ;
KAMURA, Y .
NIPPON KAGAKU KAISHI, 1980, (11) :1661-1665
[6]  
ENDO K, 1981, NIPPON KAGAKU KAISHI, P317
[7]   THE MICROWAVE-SPECTRUM OF TERT-BUTYL ISOCYANATE [J].
GRABOW, JU ;
HEINEKING, N ;
STAHL, W .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1992, 154 (01) :129-136
[8]  
HEINEKING N, 1992, Z NATURFORSCH A, V47, P507
[9]   N-14 QUADRUPOLE COUPLING IN THE ROTATIONAL SPECTRUM OF ETHYL NITRITE [J].
KEUSSEN, C ;
ANDRESEN, U ;
DREIZLER, H .
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1988, 43 (05) :469-475
[10]   MICROWAVE-SPECTRA AND STRUCTURES OF CIS-METHYL NITRITE AND TRANS-METHYL NITRITE - METHYL BARRIER IN TRANS-METHYL NITRITE [J].
TURNER, PH ;
CORKILL, MJ ;
COX, AP .
JOURNAL OF PHYSICAL CHEMISTRY, 1979, 83 (11) :1473-1482