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AB INITIO CALCULATIONS ON MODIFIED PORPHYRIN COMPOUNDS

AB INITIO CALCULATIONS ON MODIFIED PORPHYRIN COMPOUNDS
改性卟啉化合物的从头计算
批准号：
6282445
负责人：
ALAN M STOLZENBERG
金额：
$1.17万
依托单位：
MELLON PITTS CORPORATION (MPC CORP)
依托单位国家：
美国
项目类别：
财政年份：
1998
资助国家：
美国
项目状态：
已结题
起止时间：
1998-08-01 至 1999-07-31
来源：
https://reporter.nih.gov/project-details/6282445
关键词：
bacteria biological products biomedical resource enzymes microorganism model design /development parasitism plants virus

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英文摘要
A starter grant is requested to gain familiarity with the use of Gaussian92. The eventual gaol is to perform high level ab initio calculations on porphyrins, hydroporphyrins, and their respective N-alkyl substituted compounds. All of these compounds suffer from singlet instability at semi-empirical and lowel level (RHF) ab initio theory levels. Consequently, incorrect geometries with alternating long short double bond length patterns are obtained. Higher level calculations (MP2) will result in correct geometries and better estimates of the electronic features of these compounds.
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AB INITIO CALCULATIONS ON MODIFIED PORPHYRIN COMPOUNDS
AB INITIO CALCULATIONS ON MODIFIED PORPHYRIN COMPOUNDS
AB INITIO CALCULATIONS ON MODIFIED PORPHYRIN COMPOUNDS
AB INITIO CALCULATIONS ON MODIFIED PORPHYRIN COMPOUNDS
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