Theoretical studies of molecular structure and vibrational spectra of melaminium acetate acetic acid solvate monohydrate
Küçük Resim Yok
Tarih
2010
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Pergamon-Elsevier Science Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The molecular geometry and vibrational frequencies of melaminium acetate acetic acid solvate monohydrate in the ground state have been calculated by using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31++G(d,p) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The molecule contains the weak hydrogen bonds of N-H ... O and O-H ... O types, and those bonds are calculated with HF and DFT method. The computed vibrational frequencies were used to determine the types of molecular motions associated with each of the experimental bands observed. In addition, calculated results are related to the linear correlation plot of computed data versus experimental geometric parameters and IR data. (C) 2010 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
Melaminium acetate acetic acid solvate, monohydrate, DFT, HF, Hydrogen bonds, IR and Raman spectra
Kaynak
Spectrochimica Acta Part A-Molecular And Biomolecular Spectroscopy
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
77
Sayı
3
