Molecular structure and vibrational and chemical shift assignments of (4R)-5-eno-4,7-epidioxy-3,7-O-methyl-1,2-O-(S)-trichloroethylidene-5,6,8-trideoxy-α-D-threo-1,4-furano-4,7-diulo-octose by DFT and ab initio HF calculations

KARAKURT, TUNCAY; Dinçer, Muharrem; Çetin, Fatma; Buzlu, Sevim

doi:10.1134/S0022476615050108

Molecular structure and vibrational and chemical shift assignments of (4R)-5-eno-4,7-epidioxy-3,7-O-methyl-1,2-O-(S)-trichloroethylidene-5,6,8-trideoxy-α-D-threo-1,4-furano-4,7-diulo-octose by DFT and ab initio HF calculations

Yazarlar
Doç. Dr. Tuncay KARAKURT Kurum Bilgileri Mühendislik-Mimarlık Fakültesi Kimya Mühendisliği Kimyasal Teknolojiler Özgeçmiş Sayfası İletişim Bilgileri: Ahi Evran Üniversitesi, Türkiye
Muharrem Dinçer Ondokuz Mayıs Üniversitesi, Türkiye
Fatma Çetin
Sevim Buzlu Türkiye

Özet

Elemental analyses, single crystal X-ray diffraction method, and H-1 and C-13 NMR spectral techniques are used to synthesize and characterize the crystal structure of 4-diethylamino-2-{[4-(3-methyl-3-phenylcyclobutyl)- thiazol-2-yl]-hydrazonomethyl}-phenol. In order to calculate the molecular geometry along with vibrational frequencies and the gauge including atomic orbital (GIAO) H-1 and C-13 NMR chemical shift values of the title crystal structure in the ground state, the Hartree-Fock (HF) and density functional theory (DFT) methods with 6-311G(d,p) basis sets are utilized. The assignments of the vibrational frequencies are calculated with the help of the potential energy distribution (PED) analysis using the VEDA 4 software. Experimental data are used for comparison. The molecule contains C-Ha <-O intra-inter-molecular interactions.

Anahtar Kelimeler

Makale Türü	Özgün Makale
Makale Alt Türü	SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı	JOURNAL OF STRUCTURAL CHEMISTRY
Dergi ISSN	0022-4766
Dergi Tarandığı Indeksler	SCI-Expanded
Makale Dili	İngilizce
Basım Tarihi	09-2015
Cilt No	56
Sayı	5
Sayfalar	887 / 899
Doi Numarası	10.1134/S0022476615050108
Makale Linki	http://link.springer.com/10.1134/S0022476615050108

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
WoS	2

Molecular structure and vibrational and chemical shift assignments of (4R)-5-eno-4,7-epidioxy-3,7-O-methyl-1,2-O-(S)-trichloroethylidene-5,6,8-trideoxy-α-D-threo-1,4-furano-4,7-diulo-octose by DFT and ab initio HF calculations

Akademisyenler > Tuncay KARAKURT > Yayın Detayı

Molecular structure and vibrational and chemical shift assignments of (4R)-5-eno-4,7-epidioxy-3,7-O-methyl-1,2-O-(S)-trichloroethylidene-5,6,8-trideoxy-α-D-threo-1,4-furano-4,7-diulo-octose by DFT and ab initio HF calculations

Paylaş