Following a previous study by de Courcy et al. (Interdiscip. Sci. Comput. Life Sci. 2009, 1, 55-60), we demonstrate in this contribution, using quantum chemistry, that metal cations exhibit a specific topological signature in the electron localization of their density interacting with ligands according to their “soft” or “hard” character. Introducing the concept of metal cation subvalence, we s...

ion molecules with general chemical formula as [li(h2o)] (n=1,2,3), have been chosen as model species toinvestigate the chemical properties of hydrated lithium cations. the rhf(scvs)/ugbs level of calculationhas been used for obtaining equilibrium geometries and rho(r) functions (electron density distributions). by theaid of fundamental physical theorems implemented in quantum theory of atoms i...

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 ...

The quinolinol derivatives clioquinol (5-chloro-7-iodo-8-quinolinol, Quinoform) and cloxiquine (5-chloro-8-quinolinol) were studied experimentally in the solid state via ³⁵Cl NQR, ¹H-¹⁷O and ¹H-¹⁴N NQDR spectroscopies, and theoretically by density functional theory (DFT). The supramolecular synthon pattern of O-H···N hydrogen bonds linking dimers and π-π stacking interactions were described wit...