& Synthesis, Crystal Structure Analysis and DFT Calculation of 1-Benzoyl-3,6-diphenyl-1,4- dihydro-1,2
Synthesis, Crystal Structure Analysis and DFT Calculation of 1-Benzoyl-3,6-diphenyl-1,4- dihydro-1,2
摘 要：Synthesis, Crystal Structure Analysis and DFT Calculation of 1-Benzoyl-3,6-diphenyl-1,4- dihydro-1,2
【题　名】Synthesis, Crystal Structure Analysis and DFT Calculation of 1-Benzoyl-3,6-diphenyl-1,4- dihydro-1,2,4,5-tetrazine
【作　者】XU Feng YANG Zhen-Zhen JIANG Jun-Rong RAO Guo-Wu
【机　构】Department of Biological ＆ Chemical Engineering Taizhou Vocational ＆ Technical College Taizhou China College of Pharmaceutical Science Zhefiang University of Technology Hangzhou China
【刊　名】《结构化学》2010年 第11期 页　共4页
【关键词】晶体结构分析 苯甲酰 二苯基 DFT计算 四嗪 二氢 标题化合物 合成
【文　摘】Synthesis, Crystal Structure Analysis and DFT Calculation of 1-Benzoyl-3,6-diphenyl-1,4- dihydro-1,2,4,5-tetrazine
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晶体结构分析,苯甲酰,二苯基,DFT计算,四嗪,二氢,标题化合物,合成
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【讨论】TD-DFT计算电子光谱请教高手，如何回答审稿人问题
The experimental work is supported by by theoretical DFT calculation using Gaussian software.Calculations confirmed stability of determined structure. Authors also calculated UV-Vis spectra by means of TDDFT and conclude that experimentally observed spectrum is in good agreement with calculated one. At this point I do not agree with the claim that calculation agrees well with experiment, but, understandably, more precise calculation (e.g. by means of GW and Bethe Salpeter equation) is too demanding for such large system. Experimentally unobserved peaks in calculated spectra are of the same intensity as observed one, thus natural question is if the calculated oscillator strength is overestimated for the peaks at 449nm and 374nm or the problem is more deep due to some TDDFT deficiency (e.g. HOMO-LUMO gap underestimate) and both peaks positions and also intensities are in question. I would welcome if the authors can comment this point.
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求助一个完全的新手能自学DFT calculation吗？求指导。一脸迷茫中。。。
本人的专业是做有机合成的，具体是做有机催化的不对称合成。发现很多JACS里会讲到DFT calculations. 其实就是计算来解释催化剂和反应物结合导致势能低什么的。所以很希望自己可以学习下。本科的时候学过一点点的高斯软件。仅仅是皮毛。
请问，如果想自学这方面的计算。该看什么书？需要什么软件？或者这样的情况哪位大神能给指一条出路？
下面是文章中提到的DFT计算：DOI: 10.1021/jacs.5b08515
J. Am. Chem. Soc. XXXX, XXX, XXX−XXX。
JACS的ASAP。
非常感谢～！！！
非常感谢！！！！
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【求助】DFT 计算气体
小弟是菜鸟，刚刚开始学习使用DFT。请问大家用DFT计算spin-polarized氧气分子的bond length 和vibrational frequency的时候，晶体类型应该选择什么呢，还有calculation这一项应该选择“vc-relax”吗？ 谢谢
我用的事quantum espresso 开源软件 直觉上我感觉算双分子气体原子应该是可以不用选择晶体类型的 但是我还没有找到这样的参数
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