Addition of CH2O to Arginine — A Theoretical Study by ab initio Method

Kozmutza, C.; Evleth, E. M.; Udvardi, L.; Pipek, János

doi:10.1007/bf03542995

BIOLOGIA FUTURA

1998

DOI: 10.1007/bf03542995

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Addition of CH2O to Arginine — A Theoretical Study by ab initio Method

C. Kozmutza

E. M. Evleth

L. Udvardi

et al.

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2000

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An exploratory ab initio study on the conformations of ethylguanidine in its neutral [CH₃-CH₂-NH-C(=NH)NH₂] and protonated [CH₃-CH₂-NH-C(NH₂)₂] forms

Mak¹,

Salpietro²,

Enriz³

et al. 2000

Can. J. Chem.

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To explore the conformation intricacies of the guanidine group in the arginine side chain, ab initio computations have been carried out with ethylguanidine and the ethyl guanidinium ion. HF computations have been performed using 3-21G and 6-31G basis sets and DFT calculations were carried out at the B3LYP/6-31G(d) level of theory. The ethyl guanidinium ion has a single isomer due to its internal symmetry, although this structure has at least three conformations. However, several structures were found and optimized for ethylguanidine, involving the endo- and exo- orientation of the lone NH and torsional angle χ6, as well as the torsional modes associated with χ4 and χ5. Torsional angle χ5 gives rise to s-cis and s-trans structures.Key words: ethylguanidine, ethylguanidinium ion, ab initio MO, arginine side-chain, conformational analysis.

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An exploratory ab initio study on the conformations of ethylguanidine in its neutral [CH₃-CH₂-NH-C(=NH)NH₂] and protonated [CH₃-CH₂-NH-C(NH₂)₂] forms

Mak¹,

Salpietro²,

Enriz³

et al. 2000

Can. J. Chem.

View full text Add to dashboard Cite

show abstract

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Addition of CH2O to Arginine — A Theoretical Study by ab initio Method

Cited by 1 publication

References 7 publications

An exploratory ab initio study on the conformations of ethylguanidine in its neutral [CH₃-CH₂-NH-C(=NH)NH₂] and protonated [CH₃-CH₂-NH-C(NH₂)₂] forms

An exploratory ab initio study on the conformations of ethylguanidine in its neutral [CH₃-CH₂-NH-C(=NH)NH₂] and protonated [CH₃-CH₂-NH-C(NH₂)₂] forms

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Addition of CH2O to Arginine — A Theoretical Study by ab initio Method

Cited by 1 publication

References 7 publications

An exploratory ab initio study on the conformations of ethylguanidine in its neutral [CH3-CH2-NH-C(=NH)NH2] and protonated [CH3-CH2-NH-C(NH2)2] forms

An exploratory ab initio study on the conformations of ethylguanidine in its neutral [CH3-CH2-NH-C(=NH)NH2] and protonated [CH3-CH2-NH-C(NH2)2] forms

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An exploratory ab initio study on the conformations of ethylguanidine in its neutral [CH₃-CH₂-NH-C(=NH)NH₂] and protonated [CH₃-CH₂-NH-C(NH₂)₂] forms

An exploratory ab initio study on the conformations of ethylguanidine in its neutral [CH₃-CH₂-NH-C(=NH)NH₂] and protonated [CH₃-CH₂-NH-C(NH₂)₂] forms