caa a22 4500 465807542 CHVBK 20180323112107.0 cr unu---uuuuu 170327e19900701xx s 000 0 eng 10.1007/BF00530427 doi (NATIONALLICENCE)springer-10.1007/BF00530427 Quantum-chemical study of the force constants of CH bonds in molecules with three-membered rings [Elektronische Daten] [I. Tupitsyn, Yu. Puzanov, A. Shibaev] We have considered the effect of the completeness of the basis set on the accuracy of nonempirical calculations of force constants (KCH). We have studied the trends in the value of KCH as a function of the nature of the hetero-atom in saturated and unsaturated rings. On the basis of estimated values of the "orbital strengths” conclusions have been drawn about the substantial contributions from the inner MO in determining KCH. A relation has been obtained and analyzed between KCH and the gradient of the electric field at the proton. Comparison with the previously established relation between KCH and the 2JCH SSIC [spin-spin interaction constants] has led to conclusions about the common character of the electronic interactions which determine the characteristics listed. Plenum Publishing Corporation, 1990 Tupitsyn I. State Institute of Applied Chemistry, Leningrad aut Puzanov Yu State Institute of Applied Chemistry, Leningrad aut Shibaev A. State Institute of Applied Chemistry, Leningrad aut Theoretical and Experimental Chemistry Kluwer Academic Publishers-Plenum Publishers 25/4(1990-07-01), 372-378 0040-5760 25:4<372 1990 25 11237 https://doi.org/10.1007/BF00530427 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00530427 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Tupitsyn I. State Institute of Applied Chemistry, Leningrad aut NATIONALLICENCE 700 1- Puzanov Yu State Institute of Applied Chemistry, Leningrad aut NATIONALLICENCE 700 1- Shibaev A. State Institute of Applied Chemistry, Leningrad aut NATIONALLICENCE 773 0- Theoretical and Experimental Chemistry Kluwer Academic Publishers-Plenum Publishers 25/4(1990-07-01), 372-378 0040-5760 25:4<372 1990 25 11237 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer