Density functional theory study on the structure and vibrational frequencies of glycylglycine

Abstract

Eleven possible conformers of glycylglycine have been studied by using the BLYP, B3LYP methods of density functional theory and the HF method at the basis set of 6-311++G**. BLYP (using Becke's and Lee–Yang–Parr's correlation functionals), ab initio Hartree–Fock (HF) and hybrid DFT/HF B3LYP calculations have been carried out to study the structure and vibrational spectra of glycylglycine. Glycylglycine crystal structure has been determined by X-ray diffraction analysis. The title compound has been crystallizes in the orthorhombic space group C1, with Z = 4. And the unit cell parameters are: a = 8.1184(12) Å, b = 9.5542(14) Å, c = 7.8192(11) Å and V = 577.95(15) Å 3. Molecular conformation calculations have got 11 possible conformers. In these possible conformers, the most stable one has been selected. The BLYP/6-311++G** and scaled HF/6-311++G** frequencies correspond well with available experimental assignments of the normal vibrational modes. Comparison of the observed fundamental vibrational frequencies of glycylglycine and calculated results by density functional B3LYP and Hartree–Fock (HF) methods indicates that B3LYP is superior to the scaled Hartree–Fock (HF) for molecular vibrational issues.