Theoretical study of acetyleneboron and acetylenealuminum isomers

Department of Chemistry, Konyang University, Chungnam 320-711, Korea, Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455, ...

Nov 28, 2000 - Gyusung Chung,*Michael V. Pak,Dana R. Reed,Steven R. Kass,* andMark S. Gordon*. Department of ... Jamie M. Rintelman , Mark S. Gordon.

Apr 1, 1981 - A theoretical study of propadienone and its isomers propynal and cyclopropenone. Andrew Komornicki, Clifford E. Dykstra, Mark A. Vincent, ...

These calculations at the MP4/6-3l++G**//HF/6-3 1G** level of theory suggest that the ground state of Si2H2 is the bridged form (1). Both the C2H2 and Si2H2 ...

The span of relative energies for the stable Si2H2 conformations is much smaller than that of the C2H2 species (32.1 kcal mol-' vs. 97.3 kcal mol-').

Apr 25, 1983 - Theoretical Study of Methylsilanone and Five of Its Isomers. Mark S. Gordon* and Clayton George. Contribution from the Department of ...

Of the 15 structures considered on the (CH)5SiH potential energy surface, 12 structures were characterized as local minima. Two new valence isomeric forms of ...

We use the G3//B3LYP method to calculate structures, harmonic vibrational frequencies, and energies at selected local minima and saddle points on the C4H7 ...

Jun 2, 2005 - In addition, three cyclic species with divalent carbene character, i.e., ..... This work is supported by the National Natural Science Foundation of China (Nos. 29892168, 20073014, 20103003), Doctor Foundation of Educational Ministry, ..

The linear isomer HCCNN+ 5 is predicted to lie just. 28.4 kcal/mol higher than the lowest-lying isomer HNCCN+ 1 [the neutral species CCNN lies 82.7 kcal/mol.