85 research outputs found
Experimental and computational study of alkane dehydrogenation catalyzed by a carbazolide-based rhodium PNP pincer complex
Get PDFA rhodium complex based on the bis-phosphine carbazolide pincer ligand was investigated in the context of alkane dehydrogenation and in comparison with its iridium analogue
Why Do Cationic Carbon Monoxide Complexes Have High C−O Stretching Force Constants and Short C−O Bonds? Electrostatic Effects, Not σ-Bonding
No full textAb Initio Electronic Structure Calculations on Chlorocarbene−Ethylene and Chlorocarbene−Benzene Complexes
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Kinetics of the competitive 1,2-carbon migrations of an unsymmetrically substituted cyclopropylchlorocarbene
No full textComputational study of the transition state for hydrogen addition to Vaska-type complexes (trans-Ir(L)2(CO)X): substituent effects on the energy barrier and the origin of the small hydrogen/deuterium kinetic isotope effect
No full textFactors influencing the thermodynamics of molecular hydrogen oxidation addition to Vaska-type complexes (trans-Ir(PR3)2(CO)X): predictions from ab initio calculations and experimental verification
No full textCarbodications. I. The structures and energies of C<SUB>4</SUB>H<SUB>4</SUB><SUP>2+</SUP> isomers
No full textAt high levels of ab initio theory (6-31G//4-31G), the most stable C<SUB>4</SUB>H<SUB>4</SUB><SUP>2+</SUP> isomer is indicated to be the nonplanar cyclobutadiene dication (1a); the planar form, 1b, is indicated to be 7.5 kcal/mol less stable. The second most stable C<SUB>4</SUB>H<SUB>4</SUB><SUP>2+</SUP> isomer, the methylenecyclopropene dication, is indicated to prefer the perpendicular (2a) over the planar (2b) arrangement by 7 kcal/mol. The "anti van't Hoff" cyclo-(HB)<SUB>2</SUB>C=CH<SUB>2</SUB> system (4), isoelectronic with 2, also prefers the perpendicular conformation (4a), and retains the CC double bond. The linear butatriene dication (3) is the least stable C<SUB>4</SUB>H<SUB>4</SUB><SUP>2+</SUP> species investigated. The perpendicular (D<SUB>2d</SUB>) arrangement (3a), permitting double allyl cationlike conjugation, is preferred over the planar D<SUB>2h</SUB> form (3b) by 26 kcal/mol. The heat of formation of the most stable form of C<SUB>4</SUB>H<SUB>4</SUB><SUP>2+</SUP>, 1a, is estimated to be 623-640 kcal/mol. This species should be thermodynamically stable toward dissociation into smaller charged fragments
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