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A. D. Gordeev I. A. Kyuntsel V. A. Mokeeva G. B. Soifer V. V. Shchepin 《Journal of Structural Chemistry》1994,35(2):195-200
Temperature dependences of35Cl NQR frequencies and spin-lattice relaxation times were measured for the CCl3 groups of compounds CCl3CH=CHR and CCl3CH=CR2 with R=COCH3 and COOCH3. The activation energies of CCl3 reorientations reflect the significant contribution of intermolecular steric interactions to the value of the potential barrier
hindering these reorientations. In the CCl3CH=CHCOCH3 crystal, the reorientations of the CCl3 group are hindered more than those of the molecule as a whole.
Perm State University. Translated fromZhurnal Strukturnoi Khimii, Vol. 35, No. 2, pp. 54–60, March–April, 1994.
Translated by L. Smolina 相似文献
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The structure of chloroacetyl chloroide (CH2ClCOCl) molecule in different conformations arising from rotation of the CH2Cl group about the C-C bond was determined by the Hartree-Fock RHF/6-31G(d) quantum-chemical calculations. The energy difference between the two stable rotamers was estimated at 5.9 kJ mol?1, and barriers to intramolecular reorientations of the CH2Cl group were calculated. 相似文献
7.
I. A. Kyuntsel G. B. Soifer E. S. Kozlov A. D. Sinitsa 《Journal of Structural Chemistry》1993,34(3):402-405
The structure of chlorine-containing cyclic pentacoordinated phosphorus compounds has been studied by35Cl NQR. The distortion of molecular geometry from trigonal bipyramid to tetragonal pyramid in going from monocyclic phosphoranes to spiro phosphoranes and the corresponding changes in the NQR spectrum are discussed.Perm State University. Institute of Organic Chemistry, Ukrainian Academy of Sciences. Translated fromZhurnal Strukturnoi Khimii, Vol. 34, No. 3, pp. 75–79, May–June 1993.Translated by L. Smolina 相似文献
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The quadrupole resonance spectra and the quadrupole spin-lattice relaxation times of the35Cl nuclei are correlated with the molecular structures of the two chlorine-containing diazadienes CCl3CCl=NCCl=NC6H5 and CCl3CCl=NCCl=NCCl2CCl3. The monotropic polymorphism found in the case of the second crystal is discussed.Perm State University. Translated from Zhurnal Strukturnoi Khimii, Vol. 34, No. 2, pp. 84–87, March–April, 1993. 相似文献
9.
The optimal geometry of isomeric molecules of (XP-CCl2)2 with X = F, Cl, Br was determined by RHF/6-31G(d) calculations. With X = F and Cl, the electronic correlation was considered on the MP2/6-31G(d) level. The P2C2 ring is nonplanar. With X = Cl and Br, the trans conformation is energetically preferable compared to the two possible cis conformations: by 7.8 and 14.2 kJ mol-
1 for X = Cl and by 7.5 and 14.1 kJ mol-
1 with X = Br. respectively. With X = F, the calculated energies of the cis and trans forms are very close. 相似文献
10.
We prove that if is an arithmetic subgroup of a non-compact linear semi-simple groupG such that the associated simply connected algebraic group over has the so-called congruence subgroup property, then contains a finitely generated profinitely dense free subgroup. As a corollary we obtain af·g·p·d·f subgroup of SL
n
() (n 3. More generally, we prove that if is an irreducible arithmetic non-cocompact lattice in a higher rank group, then containsf·g·p·d·f groups.Partially supported by GIF grant No. G-454-213.06/95 相似文献