Exploration of C6H6 Potential Energy Surface: A Computational Effort to Unravel the Relative Stabilities and Synthetic Feasibility of New Benzene Isomers
TC Dinadayalane, UD Priyakumar… - The Journal of Physical …, 2004 - ACS Publications
Ab initio (MP2, CCSD (T)) and hybrid density functional theory (B3LYP) calculations with up
to triple-ζ basis set were done to locate all possible minima, where each carbon in the …
to triple-ζ basis set were done to locate all possible minima, where each carbon in the …
Singlet–triplet energy separations in divalent five-membered cyclic conjugated C5H3X, C4H3SiX, C4H3GeX, C4H3SnX, and C4H3PbX (X= H, F, Cl, and Br)
Singlet–triplet energy gaps in cyclopenta-2, 4-dienylidene, as well as its 2-or 3-halogenated
derivatives, are compared and contrasted with their sila, germa, stana, and plumba …
derivatives, are compared and contrasted with their sila, germa, stana, and plumba …
Halogen switching of azacarbenes C2NH ground states at ab initio and DFT levels
Relative stabilities and singlet–triplet energy differences are calculated for 24 C2NX
azacarbenes (where X is H, F, Cl, and Br). Three skeletal arrangements are employed …
azacarbenes (where X is H, F, Cl, and Br). Three skeletal arrangements are employed …
Triplet germylenes with separable minima at ab initio and DFT levels
Six ground state triplet germylenes, with HGeX and GeX2 formulae, are reached at QCISD
(T)/6-311++ G** and B3LYP/6-311++ G** levels of theory (X= Li, Na, and K). Their …
(T)/6-311++ G** and B3LYP/6-311++ G** levels of theory (X= Li, Na, and K). Their …
A quest for stable 2, 5-bis (halobora) cyclopentenylidene and its Si, Ge, Sn and Pb analogs at theoretical levels
Replacing the two nitrogen atoms of Arduengo's N-heterocyclic carbenes (NHCs) with
electron deficient boron atoms forms B-heterocyclic carbenes (BHCs) which may appear …
electron deficient boron atoms forms B-heterocyclic carbenes (BHCs) which may appear …
Threshold photoelectron spectroscopy of cyclopropenylidene, chlorocyclopropenylidene, and their deuterated isotopomeres
Cyclopropenylidene (c-C3H2), chlorocyclopropenylidene (c-C3HCl), and their deuterated
isotopomers were studied by the threshold photoelectron-photoion coincidence (TPEPICO) …
isotopomers were studied by the threshold photoelectron-photoion coincidence (TPEPICO) …
Cyclopropenylidene: Clustering and Interaction with Water Molecules
Cyclopropenylidene (c-C3H2, abbreviated CPD) is a highly reactive, planar, partially
aromatic carbene discovered in the interstellar medium, and, also recently, in the outer solar …
aromatic carbene discovered in the interstellar medium, and, also recently, in the outer solar …
Ab initio study of singlet–triplet energy separations in C2HXSi silylenes (X= H, F, Cl and Br)
Singlet–triplet energy separations in silylenes: C2HSiX (where X= H, F, Cl and Br), are
compared and contrasted, at six levels of theory: HF/6-31G*, HF/6-311++ G**, B3LYP/6 …
compared and contrasted, at six levels of theory: HF/6-31G*, HF/6-311++ G**, B3LYP/6 …
In search of triplet ground state GeCNX germylenes (X= H, F, Cl, and Br): An ab initio and DFT study
Singlet–triplet energy splittings for 24 GeCNX germylenic reactive intermediates are
compared and contrasted at 10 levels of theory: B1LYP/6-311++ G**, B3LYP/6-311++ G …
compared and contrasted at 10 levels of theory: B1LYP/6-311++ G**, B3LYP/6-311++ G …
An ab initio and DFT comparative study of electronic effects on spin multiplicities and structures of X–C2N carbenes
Ab initio and DFT molecular orbital calculations are used to determine singlet–triplet energy
splits, ΔEs–t, X, as well as relative energies, in the carbenic reactive intermediates X–C2N …
splits, ΔEs–t, X, as well as relative energies, in the carbenic reactive intermediates X–C2N …