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بیست و نهمین کنفرانس شیمی آلی ایران
Effects of solvent presence and intra-structure rotation on structural stability of zwitterionic sarcosine amino acid, in DFT theoretical study
نویسندگان :
عظیمه داورپناه ( دانشگاه شیراز ) , امیر عبدالملکی ( دانشگاه شیراز )
کلید واژه ها :
DFT،Relaxed-scan،Zwitterion،Sarcosine،Amino acid
چکیده مقاله :
We used DFT theoretical calculations to show that the zwitterionic form of sarcosine amino acid (N-methylglycine) has structural stability only under an external force such as polar solvents. Also, by DFT relaxed-scan theoretical calculations on the rotation of carboxylate and amide’s nitrogen intra-structure, an abnormal stable conformer was discovered in addition to normal trans and cis conformers of zwitterionic sarcosine.
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