Length-Dependence of Electron Transfer Coupling Matrix in Polyene Wires: Ab Initio Molecular Orbital Theory Study

Length-dependence of intramolecular electron transfer in sigma-bonded rigid molecular rods: an ab initio molecular orbital study

Topological Relationship Between One-Dimensional Box Model and Randić Indices in Linear Simple Conjugated Polyenes

The alternative double bonds and conjugation in the polyene compounds are one of the main properties in these compounds. Each carbon-carbon bonds in a polyene compound along the chain has appreciable double-bond character. The p-electrons are therefore not localized but are relatively free to move throughout the entire carbon skeleton as an one-dimensional box. The skeleton be considered as a r...

A Theoretical Study on Applying Conformational Analysis of 2-Halo-2-Oxo-1,3,2-Dioxaphosphorinanes

The quantum-chemical calculations on the conformational properties of 2-flouro-2-oxo- 1,3,2-dioxaphosphorinane (1), 2-choloro-2-oxo-1,3,2-dioxaphosphorinane (2) and 2-bromo- 2-oxo-1,3,2-dioxaphosphorinane (3) have been investigated by means of ab initio molecular orbital (HF/6-311+G**) and hybrid density functional theory (B3LYP/6-311+G**) based methods and Natural Bond Orbital (NBO) interpreta...

An Ab initio and chemical shielding tensors calculations for Nucleotide 5’-Monophosphates in the Gas phase

Structural and magnetic properties of purine and pyrimidine nucleotides (CMP, UMP, dTMP, AMP, GMP, IMP) were studied at different levels of ab initio molecular orbital theory. These calculations were performed at the hartree-fock level and density functional B3LYP methods. Geometries were fully optimized by following Cs symmetry restrictions. The standard 6-31G** basis set which includes polari...

Solvent Effects on Donor-Acceptor Couplings in Peptides. A Combined QM and MD Study.

We present a combined Quantum Chemical/Molecular Dynamics study on electronic coupling between tryptophan-based donor and acceptor in oligopeptides of variable length. Molecular dynamics was performed on Trp-(Pro)n-Trp (n = 1 to 6) molecules in gas phase and aqueous solvent and the electronic coupling matrix element was computed for thermal hole transfer applying semiempirical INDO/S together w...