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Theoretical study of single‐bonded nitrogen cluster‐type molecules
Author(s) -
Chen Cheng,
Shyu ShuangFuh
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)73:4<349::aid-qua4>3.0.co;2-j
Subject(s) - molecule , delocalized electron , chemistry , cluster (spacecraft) , ring (chemistry) , crystallography , bond length , nitrogen , single bond , enthalpy , bond energy , computational chemistry , physics , thermodynamics , group (periodic table) , organic chemistry , computer science , programming language
Nine single‐bonded nitrogen cluster‐type molecules N x ( x =8–24) were investigated using the B3LYP/6‐31G** DFT method. Geometrical optimization, vibrational frequencies, and thermal chemical calculation of these molecules were compared. All the molecules were proved to be local minima. The coordination number three of all atoms and bond distances at around 1.5 Å indicate that all the molecules were constructed with single bonds. A comparison of the average bond energy (BE=Δ H a / n B ), single‐bond‐type delocalization energy (DE/ n B ), enthalpy of formation (Δ H f /( x /2)), and Gibbs energy of formation (ΔG f /( x /2)) of these molecules shows that the order of molecular stability is N 12 ( D 3 d ), N 16 ( D 4 d ), N 14 ( D 3 h ), N 20 ( I h ), N 10 ( C 3 v ), N 24 ( D 6 d ), N 10 ( D 5 d ), N 12 ( D 6 h ), and N 8 ( O h ). This result indicates that the five‐membered ring and the small compact structures are the most important factors for the single‐bonded cluster‐type molecule formation. The four‐ or six‐membered ring structures do not favor this type of molecule. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 73: 349–356, 1999