Browsing by Subject "DFT"
Now showing items 1-4 of 4
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Article
A computational study of the conformations of the boric acid (B(OH)3), its conjugate base ((HO)2BO-) and borate anion (B(OH)4 -)
(2008)The conformations of boric acid (1), its conjugate basis (2) and borate anion (3) have been investigated with the B3LYP, HF, MP2 and QCISD methods with a variety of basis sets. Transition-state structures connecting the ...
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Article
Structural characterization of the {3[BPMTU]+• 3[X] -• nH2O} salts (BPMTU = 1,3-bis(3-pyridylmethyl)-2- thiourea and X = Cl, Br, I). A polychlorine network based on O⋯Cl - and OH⋯Cl- interactions
(2011)Ionic salts with the formulae {3[BPMTU]+ 3[X]- nH2O} (BPMTU = 1,3-bis(3-pyridylmethyl)-2-thiourea, X = Cl - and n = 1.5 (1), X = Br-and n = 1 (2), X = I- and n = 1 (3)) were synthesized. The compounds have been characterized ...
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Article
Synthesis and non-linear optical properties of some novel nickel derivatives
(2010)The synthesis of a new nickel complex with an extended multi-sulfur dithiolene ligand Ni(etodddt)2 (etodddt = 4,5-(1,4-oxathiane-2,3- diyldithio)-1,3-dithiole) is described. It is characterized analytically and spectroscopically. ...
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Article
Synthesis of a novel diene from a cyclobutane precursor: An entry to 2,9-disubstituted [2]diadamantanes
(2013)In the gas-phase thermolysis (350 C) of heptacyclic cyclobutane 2, n=1, (the [2+2] dimer of noradamantene) two isomeric dienes (the symmetric 5, n=1 and the asymmetric 6a) and the reduction product [2]diadamantane (7-H) ...