Abstract
Keywords: deoxyadenosine, stable conformers, intramolecular hydrogen bonds, electron density topology analysis
Highlights
Ó íàøèõ ïîïåðåäí3õ ðîáîòàõ [3,4,5,6,7,8] çàïî÷àòêîâàíî íîâèé ï3äõ3ä äî òåîðåòè÷íîãî êîíôîðìàö3éíîãî àíàë3çó 2'-äåçîêñèðèáîíóêëåîçèä3â
As many as 18 types of intramolecular hydrogen bonds are determined over 88 conformers of 2'-deoxyadenosine nucleoside by means of quantum-chemical analysis (at DFT B3LYP/6-31G(d, p) theory level) of electron density topology with Bader’s Atoms-in-Molecules theory
Summary
Ó íàøèõ ïîïåðåäí3õ ðîáîòàõ [3,4,5,6,7,8] çàïî÷àòêîâàíî íîâèé ï3äõ3ä äî òåîðåòè÷íîãî êîíôîðìàö3éíîãî àíàë3çó 2'-äåçîêñèðèáîíóêëåîçèä3â.  óñ3õ 88 ìîæëèâèõ êîíôîðìåðàõ êàíîí3÷íîãî íóêëåîçèäó 2'-äåçîêñèàäåíîçèíó êâàíòîâî-õ3ì3÷íèì àíàë3çîì (ð3âåíü òåîð3¿ DFT B3LYP/6-31G(d, p)) òîïîëîã3¿ åëåêòðîííî¿ ãóñòèíè (òàê çâàíà òåîð3ÿ àòîì3â ó ìîëåêóëàõ Áåéäåðà) âïåðøå çàô3êñîâàíî 18 òèï3â âíóòð3øíüîìîëåêóëÿðíèõ âîäíåâèõ çâ’ÿçê3â çàãàëüíîþ ê3ëüê3ñòþ 129: C2'H2...O5' (11 çâ’ÿçê3â), C2'H2...N3 (32), C2'H1...N3 (1), C3'H...N3 (16), C5'H1...N3 (12), C5'H1...C8 (1), C5'H2...C8 (1), C5'H2...N3 (11), C8H...O5' (19), C3'H...HC8 (3), C8H...HC3' (2), C8H...H1C5' (2), C8H...H2C5' (1), O5'H...HC8 (2), O3'H...O5' (4), O5'H...O3' (4), O5'H...N3 (6) 3 O5'H...N9 (1).
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