SOLVENT EFFECT ON RELATIVE STABILITY OF GUANINE TAUTOMERS AND THE CALCULATION OF NMR SHIELDING OF NUCLEI OF 1H, 13C, 14NAND 17O FOR THE MOST STABLE TAUTOMER BY USING ABINITIO METHODS

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SHABANI M.; FAZAELI R.; AZIZINEZHAD F.; ABDOUS MAJID

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Journal Paper

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Journal: AMIRKABIR Year:2008 | Volume:18 | Issue:67-E Page(s): 63-69

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Title

SOLVENT EFFECT ON RELATIVE STABILITY OF GUANINE TAUTOMERS AND THE CALCULATION OF NMR SHIELDING OF NUCLEI OF 1H, 13C, 14NAND 17O FOR THE MOST STABLE TAUTOMER BY USING ABINITIO METHODS

Author(s)

SHABANI M. | FAZAELI R. | AZIZINEZHAD F. | ABDOUS MAJID | Issue Writer Certificate

Keywords

GUANINE

TAUTOMER

AB-INITIO

SOLVENT EFFECT

NMR SHIELDING

TRANSITION STATE

BARRIER ENERGY

SOLVENT POLARITY

Abstract

Fifteen TAUTOMERic species of GUANINE were optimized in the gas phase at MP2, B3LYP and BP86 levels of theory using the 6-31G+(d,p) basis set. The relative stability of these TAUTOMERs was calculated. SOLVENT EFFECT on relative stability of GUANINE TAUTOMERs was investigated at the B3LYP level of theory with 6-3IG+(d,p) basis set using the Onsager reaction field theory. It was found that G2 TAUTOMER has the most stability in the gas phase and GI is in the second degree of stability. But, the inverse results were found in the solvent phase. The TRANSITION STATE (TS) geometry between GI to G2 was calculated in the gas and solvent phases. The predicted BARRIER ENERGY in the gas phase is increased by increasing the polarity of solvents. The Continuous Set of Gauge Transformation (CSGT) calculations were performed for the nuclei of 1H, 13C, 14Nand 17o at the B3LYP/6-31+G (d,p) level of theory for the B3LYP/6-31+G (d,p) optimized geometry, using the Onsager model. Direct and indirect SOLVENT EFFECTs on shielding were also calculated. It was shown that the observed solvent-induced shielding variation is more strongly related to the intensity of the solvent reaction field rather than to the change of molecular geometry induced by the solvent. Chemical shift of the 1H and 13C nuclei for G1 and G2 molecules was calculated and compared with that of TMS molecule.

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APA: Copy

SHABANI, M., FAZAELI, R., AZIZINEZHAD, F., & ABDOUS, MAJID. (2008). SOLVENT EFFECT ON RELATIVE STABILITY OF GUANINE TAUTOMERS AND THE CALCULATION OF NMR SHIELDING OF NUCLEI OF ¹H, ¹³C, ¹⁴NAND ¹⁷O FOR THE MOST STABLE TAUTOMER BY USING ABINITIO METHODS. AMIRKABIR, 18(67-E), 63-69. SID. https://sid.ir/paper/539059/en

Vancouver: Copy

SHABANI M., FAZAELI R., AZIZINEZHAD F., ABDOUS MAJID. SOLVENT EFFECT ON RELATIVE STABILITY OF GUANINE TAUTOMERS AND THE CALCULATION OF NMR SHIELDING OF NUCLEI OF ¹H, ¹³C, ¹⁴NAND ¹⁷O FOR THE MOST STABLE TAUTOMER BY USING ABINITIO METHODS. AMIRKABIR[Internet]. 2008;18(67-E):63-69. Available from: https://sid.ir/paper/539059/en

IEEE: Copy

M. SHABANI, R. FAZAELI, F. AZIZINEZHAD, and MAJID ABDOUS, “SOLVENT EFFECT ON RELATIVE STABILITY OF GUANINE TAUTOMERS AND THE CALCULATION OF NMR SHIELDING OF NUCLEI OF ¹H, ¹³C, ¹⁴NAND ¹⁷O FOR THE MOST STABLE TAUTOMER BY USING ABINITIO METHODS,” AMIRKABIR, vol. 18, no. 67-E, pp. 63–69, 2008, [Online]. Available: https://sid.ir/paper/539059/en

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