Time-Dependent Density Functional Theory Study on a Fluorescent Chemosensor Based on C–H•••F Hydrogen-Bond Interaction

Time-Dependent Density Functional Theory Study on a Fluorescent Chemosensor Based on C–H•••F Hydrogen-Bond Interaction

Year:    2013

Author:    Guang-Yue Li, Yue-Hua Li, Hang Zhang, Guang-Hua Cui

Communications in Computational Chemistry, Vol. 1 (2013), Iss. 1 : pp. 88–98

Abstract

You do not have full access to this article.

Already a Subscriber? Sign in as an individual or via your institution

Journal Article Details

Publisher Name:    Global Science Press

Language:    English

DOI:    https://doi.org/10.4208/cicc.2013.v1.n1.9

Communications in Computational Chemistry, Vol. 1 (2013), Iss. 1 : pp. 88–98

Published online:    2013-01

AMS Subject Headings:    Global Science Press

Copyright:    COPYRIGHT: © Global Science Press

Pages:    11

Keywords:    Chemosensor Hydrogen bond TDDFT ESPT Fluorescence.

Author Details

Guang-Yue Li

Yue-Hua Li

Hang Zhang

Guang-Hua Cui

  1. The excited-state multiple proton transfer mechanism of the 7-hydroxyquinoline–(CH3OH)3cluster

    Cui, Yanling | Zhao, Hong | Zhao, Jinfeng | Li, Pengyu | Song, Peng | Xia, Lixin

    New Journal of Chemistry, Vol. 39 (2015), Iss. 12 P.9910

    https://doi.org/10.1039/C5NJ01869B [Citations: 39]
  2. A DFT/TDDFT study of the excited state intramolecular proton transfer based sensing mechanism for the aqueous fluoride chemosensor BTTPB

    Chen, Jun-Sheng | Zhou, Pan-Wang | Zhao, Li | Chu, Tian-Shu

    RSC Adv., Vol. 4 (2014), Iss. 1 P.254

    https://doi.org/10.1039/C3RA44900A [Citations: 74]
  3. The sensing mechanism studies of the fluorescent probes with electronically excited state calculations

    Li, Guang‐Yue | Han, Ke‐Li

    WIREs Computational Molecular Science, Vol. 8 (2018), Iss. 2

    https://doi.org/10.1002/wcms.1351 [Citations: 79]
  4. New size-expanded RNA nucleobase analogs: A detailed theoretical study

    Zhang, Laibin | Zhang, Zhenwei | Ren, Tingqi | Tian, Jianxiang | Wang, Mei

    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 140 (2015), Iss. P.407

    https://doi.org/10.1016/j.saa.2015.01.006 [Citations: 3]
  5. Change in energy of hydrogen bonds upon excitation of 6-aminocoumarin: TDDFT/EFP1 study

    Ramegowda, Mariyappa

    New Journal of Chemistry, Vol. 37 (2013), Iss. 9 P.2648

    https://doi.org/10.1039/c3nj00446e [Citations: 10]
  6. pH-related fluorescence quenching mechanism of pterin derivatives and the effects of 6-site substituents

    Liu, Lei | Sun, Bingqing

    Canadian Journal of Chemistry, Vol. 96 (2018), Iss. 4 P.404

    https://doi.org/10.1139/cjc-2017-0644 [Citations: 4]
  7. TDDFT study of the polarity controlled ion-pair separation in an excited-state proton transfer reaction

    Liu, Yu-Hui | Mehata, Mohan Singh | Lan, Sheng-Cheng

    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 128 (2014), Iss. P.280

    https://doi.org/10.1016/j.saa.2014.02.149 [Citations: 43]
  8. Sensing Mechanism for Biothiols Chemosensor DCO: Roles of Excited-State Hydrogen-Bonding and Intramolecular Charge Transfer

    Chen, Jun-Sheng | Yuan, Ming-Hu | Wang, Jia-Pei | Yang, Yang | Chu, Tian-Shu

    The Journal of Physical Chemistry A, Vol. 118 (2014), Iss. 39 P.8986

    https://doi.org/10.1021/jp501946n [Citations: 37]
  9. Solvent-Polarity-Dependent Excited-State Behavior and Thermally Active Delayed Fluorescence for Triquinolonobenzene

    Zhao, Jinfeng | Dong, Hao | Yang, Huan | Zheng, Yujun

    ACS Applied Bio Materials, Vol. 2 (2019), Iss. 5 P.2060

    https://doi.org/10.1021/acsabm.9b00088 [Citations: 54]
  10. Theoretical study of chemosensors for fluoride anion and optical properties of the derivatives of organosilicon 1,8-naphthalimide

    Jin, Ruifa

    Journal of Fluorine Chemistry, Vol. 162 (2014), Iss. P.26

    https://doi.org/10.1016/j.jfluchem.2014.03.006 [Citations: 4]
  11. A TDDFT/EFP1 study on hydrogen bonding dynamics of coumarin 151 in water

    Ramegowda, Mariyappa

    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 137 (2015), Iss. P.99

    https://doi.org/10.1016/j.saa.2014.08.017 [Citations: 8]
  12. Exploring excited state properties of 7-hydroxy and 7-methoxy 4-methycoumarin: a combined time-dependent density functional theory/effective fragment potential study

    Ramegowda, Mariyappa | Ranjitha, Keremegaladoddi N. | Deepika, Thalashasana N.

    New Journal of Chemistry, Vol. 40 (2016), Iss. 3 P.2211

    https://doi.org/10.1039/C5NJ02917A [Citations: 4]
  13. Sensing of fluoride anion based on desilylation and intramolecular charge transfer of 2‐[2‐(tert‐butyl‐diphenyl‐silanyloxy)‐phenyl]‐4,5‐diphenyl‐1H‐imidazole

    Yang, Guang | Wang, Gang | Chen, Kaifeng | Yang, Dapeng

    Journal of Physical Organic Chemistry, Vol. 34 (2021), Iss. 4

    https://doi.org/10.1002/poc.4162 [Citations: 2]
  14. Competitive excited-state single or double proton transfer mechanisms for bis-2,5-(2-benzoxazolyl)-hydroquinone and its derivatives

    Zhao, Jinfeng | Chen, Junsheng | Liu, Jianyong | Hoffmann, Mark R.

    Physical Chemistry Chemical Physics, Vol. 17 (2015), Iss. 18 P.11990

    https://doi.org/10.1039/C4CP05651E [Citations: 245]
  15. Crystal structure, spectroscopy, and theoretical calculations of two bis(benzimidazolyl)butane derivatives

    Li, G. -Y. | Hu, J. -S. | Liu, Y. -F. | Cui, G. -H.

    Journal of Structural Chemistry, Vol. 56 (2015), Iss. 1 P.42

    https://doi.org/10.1134/S0022476615010072 [Citations: 0]
  16. Structural and spectral properties of a zinc(II) coordination polymer: A combined experimental and theoretical study

    Hao, Jin-Ming | Li, Guang-Yue | Li, Yue-Hua | Cui, Guang Hua

    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 131 (2014), Iss. P.102

    https://doi.org/10.1016/j.saa.2014.04.005 [Citations: 6]
  17. Study on the modulation of spectral properties of the formylperylene–methanol clusters by excited-state hydrogen bonding strengthening

    Yang, Dapeng | Yang, Yonggang | Liu, Yufang

    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 117 (2014), Iss. P.379

    https://doi.org/10.1016/j.saa.2013.08.041 [Citations: 21]
  18. Theoretical study on phthalocynine-Fe(II)-based fluorescent sensors for cyanide anion

    Li, Guang-Yue | Li, Wen-Liang | Zhang, Hang | Sun, Xiao-Ran

    Journal of Theoretical and Computational Chemistry, Vol. 13 (2014), Iss. 01 P.1450006

    https://doi.org/10.1142/S0219633614500060 [Citations: 9]
  19. Theoretical study on a chemosensor for fluoride anion-based on a urea derivative

    Liu, Wenfang | Wang, Bingqiang | Zhang, Caiyun | Yin, Xiaofen | Zhang, Jian

    International Journal of Quantum Chemistry, Vol. 114 (2014), Iss. 2 P.138

    https://doi.org/10.1002/qua.24527 [Citations: 5]
  20. Wagging motion of hydrogen-bonded wire in the excited-state multiple proton transfer process of 7-hydroxyquinoline·(NH3)3 cluster

    Liu, Yu-Hui | Lan, Sheng-Cheng | Li, Chun-Ran

    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 112 (2013), Iss. P.257

    https://doi.org/10.1016/j.saa.2013.04.067 [Citations: 54]
  21. The Investigation of Excited-State Intramolecular Proton Transfer Mechanism of 2-Acetylindan-1, 3-Dion: The Solvation Effect

    Li, Mingshang | Ren, Weiyi | He, Ziqi | Zhu, Yinghao

    Journal of Cluster Science, Vol. 28 (2017), Iss. 4 P.2111

    https://doi.org/10.1007/s10876-017-1209-x [Citations: 15]
  22. Excited state hydrogen atom transfer in micro-solvated dicoumarol: A TDDFT/EFP1 study

    Jagadeesha, Kandigowda | Ramu, Yelechakanahalli Lingaraju | Ramegowda, Mariyappa | Lokanath, Neratur K.

    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 208 (2019), Iss. P.325

    https://doi.org/10.1016/j.saa.2018.10.015 [Citations: 1]
  23. Ratiometric fluorescence imaging of cellular hypochlorous acid based on heptamethine cyanine dyes

    Lou, Zhangrong | Li, Peng | Song, Peng | Han, Keli

    The Analyst, Vol. 138 (2013), Iss. 21 P.6291

    https://doi.org/10.1039/c3an00198a [Citations: 100]
  24. Intramolecular charge transfer and sensing mechanism for a colorimetric fluoride sensor based on 1,8-naphthalimide derivatives

    Chen, Jun-Sheng | Liu, Run-Ze | Yang, Yang | Chu, Tian-Shu

    Theoretical Chemistry Accounts, Vol. 133 (2014), Iss. 1

    https://doi.org/10.1007/s00214-013-1411-3 [Citations: 48]
  25. TDDFT study on the sensing mechanism of a fluorescent sensor for fluoride anion: Inhibition of the ESPT process

    Li, Guang-Yue | Liu, Dong | Zhang, Hang | Li, Wei-Wei | Wang, Feng | Liang, Ying-Hua

    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 149 (2015), Iss. P.17

    https://doi.org/10.1016/j.saa.2015.04.036 [Citations: 40]
  26. Development of a selenide-based fluorescent probe for imaging hypochlorous acid in lysosomes

    Qu, Zongjin | Ding, Junxia | Zhao, Meiyu | Li, Peng

    Journal of Photochemistry and Photobiology A: Chemistry, Vol. 299 (2015), Iss. P.1

    https://doi.org/10.1016/j.jphotochem.2014.10.015 [Citations: 58]
  27. Photoinduced hydrogen-bonding dynamics

    Chu, Tian-shu | Xu, Jinmei

    Journal of Molecular Modeling, Vol. 22 (2016), Iss. 9

    https://doi.org/10.1007/s00894-016-3073-2 [Citations: 39]
  28. An analogy study on ESIPT reaction for 3BHC sensor between polar DMF and nonpolar toluene

    Yang, Dapeng | Jia, Min | Wu, Jingyuan | Song, Xiaoyan | Zhang, Qiaoli

    Canadian Journal of Chemistry, Vol. 95 (2017), Iss. 12 P.1303

    https://doi.org/10.1139/cjc-2017-0463 [Citations: 1]
  29. A new size-expanded RNA alphabet: Computational design of benzo-homologated (xtz-) isothiazole RNA and comparisons to the x-thieno RNA

    Zhang, Laibin | Kong, Xiangmu | Zheng, Mengmeng | Wang, Mei

    Journal of Molecular Graphics and Modelling, Vol. 77 (2017), Iss. P.339

    https://doi.org/10.1016/j.jmgm.2017.09.011 [Citations: 5]
  30. Extremely selective fluorescence detection of cysteine or superoxide with aliphatic ester hydrolysis

    Murale, Dhiraj P. | Kim, Hwajin | Choi, Wan Sung | Kim, Youngsam | Churchill, David G.

    RSC Adv., Vol. 4 (2014), Iss. 87 P.46513

    https://doi.org/10.1039/C4RA06891B [Citations: 20]
  31. TDDFT study on the sensing mechanism of a fluorescent sensor based on Si O bond for fluoride anion

    Li, Guang-Yue | Wang, Jie-Ping | Zhang, Hang | Li, Wei-Wei | Wang, Feng | Liang, Ying-Hua

    Chemical Physics Letters, Vol. 616-617 (2014), Iss. P.30

    https://doi.org/10.1016/j.cplett.2014.10.029 [Citations: 21]
  32. Solvothermally exfoliated fluorographene for high-performance lithium primary batteries

    Sun, Chuanbin | Feng, Yiyu | Li, Yu | Qin, Chengqun | Zhang, Qingqing | Feng, Wei

    Nanoscale, Vol. 6 (2014), Iss. 5 P.2634

    https://doi.org/10.1039/C3NR04609E [Citations: 188]
  33. Fluoride Anion Sensing Mechanism of 2-Ureido-4[1H]-pyrimidinone Quadruple Hydrogen-Bonded Supramolecular Assembly: Photoinduced Electron Transfer and Partial Configuration Change

    Chen, Jun-Sheng | Zhou, Pan-Wang | Li, Guang-Yue | Chu, Tian-Shu | He, Guo-Zhong

    The Journal of Physical Chemistry B, Vol. 117 (2013), Iss. 17 P.5212

    https://doi.org/10.1021/jp4017757 [Citations: 76]
  34. Establishing new mechanisms with triplet and singlet excited-state hydrogen bonding roles in photoinduced liquid dynamics

    Chu, Tian-shu | Liu, Bai-tong

    International Reviews in Physical Chemistry, Vol. 35 (2016), Iss. 2 P.187

    https://doi.org/10.1080/0144235X.2016.1148450 [Citations: 62]
  35. The Charge Transfer Phenomenon in Benzene–Pyrene–Sulfoxide/Methanol System: Role of the Intermolecular Hydrogen Bond in Excited States

    Zhao, Jinfeng | Chen, Junsheng | Song, Peng | Liu, Jianyong | Ma, Fengcai

    Journal of Cluster Science, Vol. 26 (2015), Iss. 5 P.1463

    https://doi.org/10.1007/s10876-014-0830-1 [Citations: 38]
  36. DFT/TDDFT theoretical investigation on the excited-state intermolecular hydrogen bonding interactions, photoinduced charge transfer, and vibrational spectroscopic properties of deprotonated deoxyadenosine monophosphate [dAMP-H] − anion in aqueous solution: Upon photoexcitation of hydrogen-bonded model complexes [dAMP-H] − –nH 2 O ( n = 0, 1, 2, 3, 4)

    Zhang, Mingxing | Zhang, Mingzhen | Liu, Yalan | Chen, Yan | Zhang, Kaiyue | Wang, Chao | Zhao, Xiaoying | Zhou, Chenyang | Gao, Jiawei | Xie, Xinrui | Zheng, Daoyuan | Zhao, Guangjiu

    Journal of Molecular Liquids, Vol. 242 (2017), Iss. P.1118

    https://doi.org/10.1016/j.molliq.2017.07.120 [Citations: 18]
  37. Study of fluorescence probe transfer mechanism based on a new type of excited-state intramolecular proton transfer

    Dai, Yumei | Zhao, Jinfeng | Cui, Yanling | Wang, Qianyu | Song, Peng | Ma, Fengcai | Zhao, Yangyang

    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 144 (2015), Iss. P.76

    https://doi.org/10.1016/j.saa.2015.02.098 [Citations: 33]
  38. New Excited-State Proton Transfer Mechanisms for 1,8-Dihydroxydibenzo[a,h]phenazine

    Zhao, Jinfeng | Yao, Hongbin | Liu, Jianyong | Hoffmann, Mark R.

    The Journal of Physical Chemistry A, Vol. 119 (2015), Iss. 4 P.681

    https://doi.org/10.1021/jp5120459 [Citations: 198]
  39. Theoretical Insights into the Intermolecular Hydrogen Bond Effect on ESIHT Process in 2′-Hydroxychalcone: A Combined DFT/TDDFT Study

    Ramu, Y.L. | Jagadeesha, K. | Ramegowda, M.

    Asian Journal of Chemistry, Vol. 34 (2022), Iss. 4 P.849

    https://doi.org/10.14233/ajchem.2022.23571 [Citations: 0]
  40. Intermolecular hydrogen-bonding effects on photophysics and photochemistry

    Song, Peng | Ma, Feng-Cai

    International Reviews in Physical Chemistry, Vol. 32 (2013), Iss. 4 P.589

    https://doi.org/10.1080/0144235X.2013.811891 [Citations: 166]
  41. Concerted Mechanisms of Excited-State Proton Intramolecular Transfer for Bis-2,4-(2-benzoxazolyl)-hydroquinone and Its Derivatives

    Bao, Dongshuai | Wang, Meishan | Yang, Chuanlu | Yang, Yunfan | Ma, Xiaoguang

    The Journal of Physical Chemistry A, Vol. 121 (2017), Iss. 43 P.8217

    https://doi.org/10.1021/acs.jpca.7b07753 [Citations: 6]
  42. Physicochemical Properties of Derivatives ofN,N-Dimethylamino-cyclic-chalcones: Experimental and Theoretical Study

    Al-Ansari, Ibrahim Ahmed Z.

    ChemistrySelect, Vol. 1 (2016), Iss. 11 P.2935

    https://doi.org/10.1002/slct.201600458 [Citations: 2]
  43. Sensing mechanism for a fluoride chemosensor: invalidity of excited-state proton transfer mechanism

    Chen, Jun-Sheng | Zhou, Pan-Wang | Yang, Song-Qiu | Fu, Ai-Ping | Chu, Tian-Shu

    Physical Chemistry Chemical Physics, Vol. 15 (2013), Iss. 38 P.16183

    https://doi.org/10.1039/c3cp51482j [Citations: 86]