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<p><span lang="EN-GB">Dicyanomethylene substituted oxocarbon dianions: A comparative computational study</span></p>

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Title Statement <p><span lang="EN-GB">Dicyanomethylene substituted oxocarbon dianions: A comparative computational study</span></p>
 
Added Entry - Uncontrolled Name PRABHAKAR, CHETTI ; National Institute of Technology- Kurukshetra
Dhanda, Promila ; National Institute of Technology- Kurukshetra
Tripathi, Anuj ; National Institute of Technology- Kurukshetra
SERB< New Delhi
 
Uncontrolled Index Term theoretical & quantum chemistry
Theoretical chemistry, Electronic properties, Oxocarbon dianions, Dicyanomethylene, Squarate, Croconate, Rhodizonate
 
Summary, etc. <span lang="EN-GB">A comparative and computational study of various dicyanomethylene substituted dianions of squarate (SQ1-SQ3), croconate (CR1-CR4) and rhodizonate (RH1-RH7) with absorption in the visible to the near-infrared region (300-800 nm) is reported. Rhodizonate dianions show ~100 nm red-shifted absorption as compared to corresponding croconate dianions. Similarly, croconate dianions show ~100 nm red-shifted absorption as compared to the corresponding squarate dianions. Further, on increasing the number of dicyanomethylene substitutions on the central ring, there is a change in electronic properties (absorption shifts toward longer wavelength). The drastic changes in absorption properties are due to the variation in size of the central ring as shown by DFT, TDDFT and SAC-CI data.</span>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2020-10-19 14:05:15
 
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http://op.niscair.res.in/index.php/IJCA/article/view/21296
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 57, ##issue.no## 8-9 (2018): INDIAN JOURNAL OF CHEMISTRY- SECTION A
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/21296/465466537
http://op.niscair.res.in/index.php/IJCA/article/download/21296/465466538
http://op.niscair.res.in/index.php/IJCA/article/download/21296/465466539
 
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