0009-2614/$ see front matter 2008 Elsevier B.V. A doi:10.1016/j.cplett.2008.05.043 * Corresponding author. Fax: +1 305 348 3772. E-mail address: [email protected] (A.M. Mebel). Ab initio G3(MP2,CC)//B3LYP/6-311G calculations have been performed to investigate the C2H + C6H6 and C4H3 + C4H4 reactions on the C8H7 potential energy surface. The results demonstrate that C2H reacts with benzene without ...

We have studied how the calculation of electronic and vibrational contributions to nonlinear optical properties of three representative p-conjugated organic molecules is affected by the choice of basis set and the inclusion of electron correlation effects. The 6-31G basis does not always provide even qualitative accuracy. For semiquantitative accuracy a 6-311G(d) basis is sufficient. Although, ...

The crystal structure of m-methoxy-N′-(m-anisoyl)-N-phenylbenzohydrazide has been determined by means of single-crystal X-ray diffraction. The title compound crystallizes in the monoclinic space group P 21/c with unit cell parameters: a = 8.7338(1), b = 24.5602(3), c = 9.6929(1) Å, β = 113.186(2)◦, V = 1911.23(4) Å3, Z = 4. The dihedral angles between the mean plane of the central benzene ring ...

We have calculated position and dot intracules for a series of atomic and molecular systems, starting from an unrestricted Hartree-Fock wave function, expanded using the STO-3G, 6-31G, 6-311G, 6-311++G, 6-311++G(d,p), 6-311++G(3d,3p), and 6-311++G(3df,3pd) basis sets as well as the nonpolarized part of Dunning's cc-pV5Z basis. We find that the basis set effects on the intracules are small and t...

Conventional frontier molecular orbital theory is not able to satisfactorily explain the regioselectivity outcome of the nitrilimine-alkene cycloaddition. We considered that conceptual density functional theory (DFT) could be an effective theoretical framework to rationalize the regioselectivity of the title reaction. Several nitrilimine-alkene cycloadditions were analyzed, for which we could f...

p-(Dimethylamino)phenyl pentazole, DMAP-N5 (DMAP = Me2N-C6H4), was characterized by picosecond transient infrared spectroscopy and infrared spectroelectrochemistry. Femtosecond laser excitation at 310 or 330 nm produces the DMAP-N5 (S1) excited state, part of which returns to the ground state (τ = 82 ± 4 ps), while DMAP-N and DMAP-N3 (S0) are generated as double and single N2-loss photoproducts...

diels–alder [2+4] cycloaddition products of the reaction between c20 and c4h4x2 or c2o2x2 (x = h, f, cl, ch3, nh2, no2, and oh) were studied atb3lyp level of theory with 6-31g, 6-31g(d, p) and 6-311g(d, p) basis sets. the homo–lumo gaps of kohn–sham orbitals for most of the adducts show evident increase compared with the gap value of c20, suggestive of more stability in the adducts. the thermod...

Current research is moving towards iron and ammonia elimination from groundwater. Here, we are using a poly acrylic–poly acrylamide hydrogel that grafted with 3-chloroaniline. This copolymer was synthesized by addition polymerization technique. The effects of agitation time, dosage adsorbent temperature on the removal process sensitivity were investigated. described experientially theoretically...