Polymorphism of Merocyanine Dyes Homologues with 1,3-Diethyl-2-thiobarbituric Acid Acceptor and p -Dimethylaminobenzene Donor and Different Polymethine Chains Connecting Them
Polymorphism of Merocyanine Dyes Homologues with 1,3-Diethyl-2-thiobarbituric Acid Acceptor and p -Dimethylaminobenzene Donor and Different Polymethine Chains Connecting Them
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1,3-二乙基-2-硫代巴比妥酸受体和对二甲氨基苯供体部花青染料同系物及其连接的不同多次甲基链的多晶型
DOI：
10.1021/acs.cgd.9b00961
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发表时间：
2019
影响因子：
3.8
通讯作者：
Timofeeva, Tatiana V.
中科院分区：
文献类型：
--
作者：
Rigin, Sergei;Tillotson, John;Perry, Joseph;Khrustalev, Victor N.;Bogdanov, Georgii;Timofeeva, Tatiana V.
从不同溶剂中结晶的同系物1，3-二乙基-2-硫代巴比妥酸和p-二甲氨基苯与不同长度的多甲川桥之间的供体和受体基团（TB[n]）产生三对多晶型物的数目C C键在链n = 1，3和5。具有最短（一个次甲基单元）π-共轭桥的同系物由两个伴随的（同时获得的）多晶型物呈现。用X射线数据计算的键长交替值和用NMR数据评价表明，一些同系物具有很高的超极化率。结果表明，极化率的增加与π共轭桥的长度的增加有关，这一点得到了实验超瑞利散射数据的支持。密度泛函理论计算HOMO/LUMO分子能级表明，具有较长π共轭桥的化合物具有较高的热稳定性。
The crystallization from different solvents of homologues of 1,3-diethyl-2-thiobarbituric acid andp-dimethylaminobenzene with different lengths of the polymethine bridge between donor and acceptor groups (TB[n]) produced three pairs of polymorphs with the number of C═C bonds in the chainn= 1, 3, and 5. The homologues with the shortest (one methine unit) π-conjugated bridge were presented by two concomitant (obtained simultaneously) polymorphs. Bond length alternation values calculated using X-ray data and evaluation using NMR data showed that some homologues possesses a very high hyperpolarizability. It was shown that the increase of polarizability is related to the increase in the length of the π-conjugated bridge that was supported by experimental hyper-Rayleigh scattering data. Density functional theory calculations of HOMO/LUMO molecular energy levels indicated that compounds with a longer π-conjugated bridge have a higher thermal stability.