The involvement of chemical exchange in 2D IR heterodyne echo spectroscopy is characterized through the hydrogen-bond exchange between CH3OH and the CN of CH3CN. The exchange dynamics on the hydrogen-bond potential surfaces associated with different quantum states of the high-frequency CN stretching mode contributes to strong cross peaks between CN groups in two different chemical configuration...

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...

Equilibrium structures have been determined for s-trans-1,3-butadiene and ethylene after adjusting the rotational constants obtained from rotational spectroscopy by vibration-rotation constants calculated from the results of quantum chemical calculations. For butadiene, the formal C=C bond length is 1.338 A, and the formal C-C bond length is 1.454 A. For ethylene, the C=C bond length is 1.3305 ...

Insects use a spectacular variety of chemical signals to guide their social behaviours. How such chemical diversity arises is a long-standing problem in evolutionary biology. Here we describe the contribution of the fatty acid elongase Bond to both pheromone diversity and male fertility in Drosophila. Genetic manipulation and mass spectrometry analysis reveal that the loss of bond eliminates th...

The development of mild and general methods for C-S bond formation has received significant attention because the C-S bond is indispensable in many important biological and pharmaceutical compounds. Early examples for the synthesis of C-S bonds are generally limited to the condensation reaction between a metal thiolate and an organic halide. Recent chemical approaches for C-S bond formation, ba...

Abstract Topological indices of nanotubes are numerical descriptors that are derived from graph of chemical compounds. Such indices based on the distances in graph are widely used for establishing relationships between the structure of nanotubes and their physico-chemical properties. The Szeged index is obtained as a bond additive quantity where bond contributions are given as the product of th...

We present a study that maps out chemical bond formation between a Pt-inked probe and a single 1,3-cyclohexadiene (1,3-CHD) molecule on Si(100). By separating the mechanical and electronic contributions to the current during the approach to contact, we show that there are significant forces between the probe and the C=C of the molecule and we track the relaxation of the molecule, the emergence ...

It seems that the general applicability of the quantum theory of atoms in molecules (QTAIM) oncharacterizing the bonded interactions is still questionable even afier 30 years since its formulation. Fordemonstrating the generality of bonding schemes in QTA IM, ea( isomers were chosen as the modelsystems and the results from molecular charge density analysis and vibrational normal modes werecompa...