Theoretical study on structures and stabilities of [H,Ge,C,N]

✍ Scribed by Qiang Wang; Yi-Hong Ding; Hong-Bin Xie; Chia-Chung Sun

• Publisher: John Wiley and Sons
• Year: 2006
• Tongue: English
• Weight: 627 KB
• Volume: 27
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.20364

✦ Synopsis

Abstract

Theoretical investigations are performed for the first time on the simplest hydrogenated germanium cyanide [H,Ge,C,N], whose analogs [H,C~2~,N] and [H,Si,C,N] have been detected in space and laboratory, respectively. The detailed potential energy surfaces in both singlet and triplet states are constructed at the CCSD(T)/6‐311+G(3df,2p)//B3LYP/6‐31G(d)+ZPVE level, including 18 minimum isomers and 26 interconversion transition states. The former three low‐lying and kinetically stabilized isomers are HGeCN ^1^1 (0.0 kcal/mol), HGeNC ^1^2 (5.1 kcal/mol), and cyclic cCHNGe^1^7 (11.1 kcal/mol). In addition, five isomers HCNGe ^1^3 (33.8), HNCGe ^1^5 (29.8), cNHCGe ^1^8 (37.9), HGeCN ^3^1 (30.1), and HNCGe ^3^5 (26.5) each have considerable barriers, despite their high energies. Future laboratory characterization and astrophysical detection of the eight [H,Ge,C,N] isomers, especially the former three low‐lying species ^1^1, ^1^2, and ^1^7, are highly recommended. The accurate spectroscopic data at the QCISD/6‐311G(d,p) level are provided. For some species, the CBS‐QB3 calculations are also performed. Wherever possible, comparisons with the analogous [H,C~2~,N] and [H,Si,C,N] are made on the structural, energetic, and bonding properties. © 2006 Wiley Periodicals, Inc. J Comput Chem 27: 505–514, 2006