Study of the electronic structure of molecules. Barriers to internal rotation in polynucleotide chains

✍ Scribed by E. Clementi; H. Popkie

• Publisher: Elsevier Science
• Year: 1973
• Tongue: English
• Weight: 319 KB
• Volume: 20
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(73)85204-2

✦ Synopsis

The barrier to internal rotation for the 0" angle (using Olson and Flory's notation) in the ngar-phosphate-mgar complex, CloH IgOaP, has been obtained from ab initio computations. The barrier height at 0" = 60" is 4.5 kcalimole, a: 0" = 180" is 3.3 k&/mole and at 9" = 310" is 7.5 kcal/mole. The corresponding minima at 0 = O", 120' and 240" have depths of 1.3 kcal/mole, 3.3 kcal/mole and 3.1 kcaljmole, respectively. The aim of this work is to start testing the validity range of empirical or highly approximate techniques airned at the configurational analysis in polymeric materials.