Theoretical study of various N10 structures

B3LYP/6-31G* and MP2/6-31*-type calculations using the Gaussian 94 program were carried out to study N-10 molecules. Geometrical optimization, vibrational frequencies and thermal chemical calculations of six different molecular structures of Nio were compared. According to the results presented herein, among the various structures, D-2d and C-3v molecules, together with D-5h and C-3v caged single bonded clusters were found to represent local minima. Moreover, the staggered type N-10(D-2d) molecule was found to be the most stable structure among all the N-10 structures. With one imaginary frequency, the planar eclipsed type N-10(D-2h), is the internal rotation transition state of N-10(D-2d) molecule. In addition, N-10(D-3h) With a planar structure of fused triple five-membered rings is the transition state of the trigonal pyramid N-10(C-3v) molecule. However, in the B3LYP-type calculation, N-10(D-3h) is a second order transition state with two imaginary frequencies. (C) 1999 Elsevier Science BV. All rights reserved.