The trans influence of various X ligands in hypervalent iodine(III) complexes of the type CF(3)[I(X)Cl] has been quantified using the trans I-Cl bond length (d(X)), the electron density ρ(r) at the (3, -1) bond critical point of the trans I-Cl bond, and topological features of the molecular electrostatic potential (MESP). The MESP minimum at the Cl lone pair region (V(min)) is a sensitive measu...

Thirty-four density functional approximations are tested against two diverse databases, one with 18 bond energies and one with 24 barriers. These two databases are chosen to include bond energies and barrier heights which are relevant to catalysis, and in particular the bond energy database includes metal-metal bonds, metal-ligand bonds, alkyl bond dissociation energies, and atomization energie...

We investigate a term-by-term scaling of the second-order energy correction obtained by perturbation theory (PT) starting from a multiconfiguration wave function. The total second-order correction is decomposed into several terms, based on the level and the spin pattern of the excitations. To define individual terms, we extend the same spin/different spin categorization of spin component scalin...

The breaking of hydrogen bonds in molecular systems has profound effects on liquids, e.g., water, biomolecules, e.g., DNA, etc., and so it is no exaggeration to assert the importance of these bonds to living systems. However, despite years of extensive research on hydrogen bonds, many of the details of how these bonds break and the corresponding energy redistribution processes remain poorly und...

in the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) single walled carbon nanotubes in the ground state have done by using the hartree-fock and density functional theory dft-b3lyp/6-31g* level. delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by nbo (natural bond orbital) analysis. these methods a...

Antibodies and B cell receptors often bind their antigen at cell-cell interface while both molecular species are surface-bound, which impacts bond kinetics and function. Despite the description of complex energy landscapes for dissociation kinetics which may also result in significantly different association kinetics, surface-bound molecule (2D) association kinetics usually remain described by ...

The photodissociation dynamics of the hydroxymethyl radical (CH2OH, CH2OD, and CD2OD) following excitation to the 3s and 3p(x) Rydberg states is studied using time-sliced velocity map imaging of hydrogen photofragments. Dissociation takes place on the ground potential energy surface reached via conical intersections from the excited states, and formaldehyde and hydrxymethylene are identified as...

Low-energy electrons are known to induce strand breaks and base damage in DNA and RNA through fragmentation of molecular bonding. Recently the glycosidic bond cleavage of nucleosides by low-energy electrons has been reported. These experimental results call for a theoretical investigation of the strength of the C(1)'-N link in nucleosides (dA, dC and dT) between the base and deoxyribose before ...