物理学报
物理學報
물이학보
2013年
10期
345-351
,共7页
x-腺嘌呤%电子吸收光谱%荧光光谱%含时密度泛函
x-腺嘌呤%電子吸收光譜%熒光光譜%含時密度汎函
x-선표령%전자흡수광보%형광광보%함시밀도범함
x-adenine%electronic spectra%fluorescence spectra%time-dependent density functional theory
近年来,设计合成荧光碱基类似物成为科学家研究的一个热点.利用含时密度泛函理论考察了腺嘌呤类似物x-腺嘌呤的电子激发态性质,计算了其电子吸收光谱和荧光光谱,并对其若干低能电子激发态进行了详细解析归属.同时考察了甲醇溶剂、糖环和与胸腺嘧啶配对对其光谱性质的影响.研究表明,在低能区域, x-腺嘌呤的吸收光谱与天然腺嘌呤相比发生了很大红移,使其可以被选择性地激发.计算得到的吸收光谱和荧光光谱与实验值符合很好.溶剂化和糖环对x-腺嘌呤的电子吸收光谱具有增色效应,同时发现溶剂化和糖环均使其荧光发生红移,而碱基配对对其最低激发态ππ?和荧光发射无显著影响,但使其最低nπ?态发生显著蓝移.
近年來,設計閤成熒光堿基類似物成為科學傢研究的一箇熱點.利用含時密度汎函理論攷察瞭腺嘌呤類似物x-腺嘌呤的電子激髮態性質,計算瞭其電子吸收光譜和熒光光譜,併對其若榦低能電子激髮態進行瞭詳細解析歸屬.同時攷察瞭甲醇溶劑、糖環和與胸腺嘧啶配對對其光譜性質的影響.研究錶明,在低能區域, x-腺嘌呤的吸收光譜與天然腺嘌呤相比髮生瞭很大紅移,使其可以被選擇性地激髮.計算得到的吸收光譜和熒光光譜與實驗值符閤很好.溶劑化和糖環對x-腺嘌呤的電子吸收光譜具有增色效應,同時髮現溶劑化和糖環均使其熒光髮生紅移,而堿基配對對其最低激髮態ππ?和熒光髮射無顯著影響,但使其最低nπ?態髮生顯著藍移.
근년래,설계합성형광감기유사물성위과학가연구적일개열점.이용함시밀도범함이론고찰료선표령유사물x-선표령적전자격발태성질,계산료기전자흡수광보화형광광보,병대기약간저능전자격발태진행료상세해석귀속.동시고찰료갑순용제、당배화여흉선밀정배대대기광보성질적영향.연구표명,재저능구역, x-선표령적흡수광보여천연선표령상비발생료흔대홍이,사기가이피선택성지격발.계산득도적흡수광보화형광광보여실험치부합흔호.용제화화당배대x-선표령적전자흡수광보구유증색효응,동시발현용제화화당배균사기형광발생홍이,이감기배대대기최저격발태ππ?화형광발사무현저영향,단사기최저nπ?태발생현저람이.
@@@@Recently, creating unnatural fluorescent nucleobase analogues has gained increasing attention. In this work, a detailed computa-tional investigation on the photophysical properties of the fluorescent adenine analogue x-adenine (xA) is carried out. The ten lowest low-lying exited states are analyzed and assigned. The effects of methanol solution, linking to deoxyribose, and base pairing on its absorption and emission processes are considered. The calculated excitation and emission energies are in good agreement with the measured data available. It is found that linking to deoxyribose and methanol solution have a hyperchromic effect on xA. Also it is found that methanol solution and linking to deoxyribose will lead to the red shift of fluorescence, while base pairing does not have obvious effects on the lowestππ?state and fluorescence emission but produces the blue shift of lowest nπ?to some extent.
