we optimized the geometries of the graphene and graphene with hydrogen using pw91vwn, pwcipl,mpwlyp, g96lyp, g96141.0-210.6-310, 6-31g*ievels of theory and compared our results with each other.we present the most important structural parameters determined for the addition of a hydrogen atom tographene and the outward movement of the carbon atom that is bonded to hydrogen is 0.48 a also wecalcul...

In this study, we synthesized three analogous bent-core molecules, a hydrogen-bonded complex and a covalent-bonded compound with branched siloxane units (H-SiO and C-SiO, respectively) and a hydrogen-bonded complex with an alkyl unit (H-Alk), and investigated the effects of the hydrogen bonding and branched siloxane terminal units on their mesomorphic properties. The covalent-bonded compound C-...

We optimized the geometries of the graphene and graphene with hydrogen using PW91VWN, PWCIPL,MPWLYP, G96LYP, G96141.0-210.6-310, 6-31G*Ievels of theory and compared our results with each other.We present the most important structural parameters determined for the addition of a hydrogen atom tographene and the outward movement of the carbon atom that is bonded to hydrogen is 0.48 A Also wecalcul...

The secondary interaction contribution in complexation via multiple hydrogen bonds was estimated using model complexes. Based on the results of hydrogen fluoride complexes, proton donor (D) proton acceptor (A) type secondary interaction was attractive, and the total stabilization energy should be increased about 2535%, based on hydrogen bond interaction, by the D-A type secondary interaction. T...

An empirically based relationship between overall complex stability (-DeltaG degrees ) and various possible component interactions is developed to probe the question of whether the A.T/U and G.C base-pairs exhibit enhanced stability relative to similarly hydrogen-bonded complexes. This phenomenological approach suggests ca. 2-2.5 kcal mol-1 in additional stability for A.T owing to a group inter...

In the previous paper 1 (hereafter referred to as I) the non-bonded interaction energies between the rigid fragments AH and BH were examined in some detail. Particular attention was given to the analysis of the various contributions to the interaction eneregy in the region of large non-bonded overlap.f In those calculations the position of the fragments with respect to one another was varied, k...

A series of photoswitchable, alpha-helical peptides were studied using two-dimensional infrared spectroscopy (2D-IR). Single-isotope labeling with (13)C(18)O at various positions in the sequence was employed to spectrally isolate particular backbone positions. We show that a single (13)C(18)O label can give rise to two bands along the diagonal of the 2D-IR spectrum, one of which is from an amid...

Although it is widely accepted that the local structure of liquid water has tetrahedral arrangements of molecules ordered by hydrogen bonds, the mechanism by which water molecules switch hydrogen-bonded partners remains unclear. In this mechanism, the role of nonhydrogen-bonded configurations (NHBs) between adjacent molecules is of particular importance. A molecule may switch hydrogen-bonding p...

Hydrogen-bonded and stacked structures of adenine-thymine and guanine-cytosine nucleotide base pairs, along with their methylated analogues, are examined with the ab inito based general effective fragment potential (EFP2) method. A comparison of coupled cluster with single, double, and perturbative triple (CCSD(T)) energies is presented, along with an EFP2 energy decomposition to illustrate the...