two bonding models i.e cumullenic and acetylenic models have been proposed to account for thebonding patterns in linear carbon clusters while the bonding patterns in cyclic and 3d geometries of theseclusters have remained ambiguous.this work presents the bonding patterns in various c4 and c5 pure clusters at mp2/aug-cc-pvtz level oftheory. this subject is studied in the light of modern bonding ...

The intrinsic dynamic and static nature of noncovalent Br-∗-Br interactions in neutral polybromine clusters is elucidated for Br4–Br12, applying QTAIM dual-functional analysis (QTAIM-DFA). asterisk (∗) emphasizes the existence bond critical point (BCP) on interaction question. Data from fully optimized structures correspond to interactions. originates those perturbed generated using coordinates...

С использованием «квантовой теории атомов в молекулах» (QTAIM) определены интегральные электронные характеристики (заряды и объемы) функциональных групп NH, C(O)H, SH, CH, OH, CHOH, CHCOOH, COOH, CHC(O)NH, CHS, СН, CH(CH)-OH C(O)NH десяти молекул α-аминокислот такого же количества α-аминоальдегидов. Показано, что преобразование структуры (замена СООН на C(O)H) снижает заряд заместителя аминогру...

Colchicine is a tropolone alkaloid from Colchicinum autumnale. It shows antifibrotic, antimitotic, and anti-inflammatory activities, and is used to treat gout and Mediterranean fever. In this work, complexes of colchicine with zinc(II) nitrate were synthesized and investigated using DFT, 1H and 13C NMR, FT IR, and ESI MS. The counterpoise-corrected and uncorrected interaction energies of these ...