Add to ORKGThe tautomeric and conformational properties of a new tetrazole derivative are studied in a combined approach that includes the analysis of the experimental vibrational data together with theoretical calculation methods, especially in terms of natural bond orbital (NBO) population analysis. Moreover, the molecular and crystal structure was determined by single crystal X-ray diffraction. The compound crystallized as the 2-tautomeric form, monoclinic space group P21/c with Z = 4, a = 10.0630(14), b = 8.2879(11), c = 12.8375(18) Å, b = 105.546(3) , V = 1031.5(2) Å3. The tetrazole and phenyl rings are coplanar with the acetate group oriented perpendicular to the plane. The NBO analysis showed that delocalizing interactions of the lpp(N2) lone p...
The molecular structure, vibrational spectra and photochemistry of 5-methoxy-1-phenyl-1H-tetrazole (...
1-Phenyl-3-methylpyrazol-2-in-5-thione, crystallised from methanol, was shown to exist in the tautom...
The molecular structures of nitrogen-linked 1- and 2-methyltetrazole-saccharinates, were investigate...
The tautomeric and conformational properties of a new tetrazole derivative are studied in a combined...
The predominant tautomeric forms of N1–H, N2–H of 5-(2,6-dimethyl- and 5-(2,6-diisopropylphenoxy)-(1...
The predominant tautomeric forms of N1–H, N2–H of 5-(2,6-dimethyl- and 5-(2,6-diisopropylphenoxy)-(1...
High-level ab initio molecular orbital calculations, using basis sets up to 6-311+G(2d,2p) with elec...
The crystal structure of 1-benzyl-1H-tetrazole, C8H8N4, was undertaken to study the geometry and int...
R factor = 0.044; wR factor = 0.124; data-to-parameter ratio = 13.0. In the title molecule, C3H5N5O2...
A combined matrix isolation FTIR and theoretical DFT/B3LYP/6-311++G(d,p) study of the molecular stru...
A combined matrix isolation FT-IR and theoretical DFT(B3LYP)/6-311++G(d,p) study of the molecular st...
The molecular structure of nitrogen-linked saccharinate–tetrazole, N-(1,1-dioxo-1,2-benzisothiazol-3...
A combined matrix isolation FT-IR and theoretical DFT(B3LYP)/6-311++G(d,p) study of the molecular st...
The molecular structure, vibrational spectra, tautomerism and photochemistry of the derivative of te...
The present research work has focused on combined experimental and theoretical studies of one of the...
The molecular structure, vibrational spectra and photochemistry of 5-methoxy-1-phenyl-1H-tetrazole (...
1-Phenyl-3-methylpyrazol-2-in-5-thione, crystallised from methanol, was shown to exist in the tautom...
The molecular structures of nitrogen-linked 1- and 2-methyltetrazole-saccharinates, were investigate...
The tautomeric and conformational properties of a new tetrazole derivative are studied in a combined...
The predominant tautomeric forms of N1–H, N2–H of 5-(2,6-dimethyl- and 5-(2,6-diisopropylphenoxy)-(1...
The predominant tautomeric forms of N1–H, N2–H of 5-(2,6-dimethyl- and 5-(2,6-diisopropylphenoxy)-(1...
High-level ab initio molecular orbital calculations, using basis sets up to 6-311+G(2d,2p) with elec...
The crystal structure of 1-benzyl-1H-tetrazole, C8H8N4, was undertaken to study the geometry and int...
R factor = 0.044; wR factor = 0.124; data-to-parameter ratio = 13.0. In the title molecule, C3H5N5O2...
A combined matrix isolation FTIR and theoretical DFT/B3LYP/6-311++G(d,p) study of the molecular stru...
A combined matrix isolation FT-IR and theoretical DFT(B3LYP)/6-311++G(d,p) study of the molecular st...
The molecular structure of nitrogen-linked saccharinate–tetrazole, N-(1,1-dioxo-1,2-benzisothiazol-3...
A combined matrix isolation FT-IR and theoretical DFT(B3LYP)/6-311++G(d,p) study of the molecular st...
The molecular structure, vibrational spectra, tautomerism and photochemistry of the derivative of te...
The present research work has focused on combined experimental and theoretical studies of one of the...
The molecular structure, vibrational spectra and photochemistry of 5-methoxy-1-phenyl-1H-tetrazole (...
1-Phenyl-3-methylpyrazol-2-in-5-thione, crystallised from methanol, was shown to exist in the tautom...
The molecular structures of nitrogen-linked 1- and 2-methyltetrazole-saccharinates, were investigate...