Citation: NALEWAJSKI Roman F. Chemical Reactivity Description in Density-Functional and Information Theories[J]. Acta Physico-Chimica Sinica, ;2017, 33(12): 2491-2509. doi: 10.3866/PKU.WHXB201706132 shu

Chemical Reactivity Description in Density-Functional and Information Theories

NALEWAJSKI Roman F

Department of Theoretical Chemistry, Jagiellonian University, R. Ingardena 3, 30-060 Cracow, Poland

Received Date: 19 April 2017
Revised Date: 31 May 2017

In Quantum Information Theory (QIT) the classical measures of information content in probability distributions are replaced by the corresponding resultant entropic descriptors containing the nonclassical terms generated by the state phase or its gradient (electronic current). The classical Shannon (S[p]) and Fisher (I[p]) information terms probe the entropic content of incoherent local events of the particle localization, embodied in the probability distribution p, while their nonclassical phase-companions, S[φ] and I[φ], provide relevant coherence information supplements. Thermodynamic-like couplings between the entropic and energetic descriptors of molecular states are shown to be precluded by the principles of quantum mechanics. The maximum of resultant entropy determines the phase-equilibrium state, defined by “thermodynamic” phase related to electronic density, which can be used to describe reactants in hypothetical stages of a bimolecular chemical reaction. Information channels of molecular systems and their entropic bond indices are summarized, the complete-bridge propagations are examined, and sequential cascades involving the complete sets of the atomic-orbital intermediates are interpreted as Markov chains. The QIT description is applied to reactive systems R=A-B, composed of the Acidic (A) and Basic (B) reactants. The electronegativity equalization processes are investigated and implications of the concerted patterns of electronic flows in equilibrium states of the complementarily arranged substrates are investigated. Quantum communications between reactants are explored and the QIT descriptors of the A-B bond multiplicity/composition are extracted.
- Density-functional theory,
- Donor-acceptor system,
- Electronegativity equalization and electron flows,
- Information theory,
- Markov chains,
- Phase-equilibria
1. [1]
2. [2]
3. [3]
4. [4]
5. [5]
6. [6]
7. [7]
8. [8]
9. [9]
10. [10]
11. [11]
12. [12]
13. [13]
14. [14]
15. [15]
16. [16]
17. [17]
18. [18]
19. [19]
20. [20]
21. [21]
22. [22]
23. [23]
24. [24]
25. [25]
26. [26]
27. [27]
28. [28]
29. [29]
30. [30]
31. [31]
32. [32]
33. [33]
34. [34]
35. [35]
36. [36]
37. [37]
38. [38]
39. [39]
40. [40]
41. [41]
42. [42]
43. [43]
44. [44]
45. [45]
46. [46]
47. [47]
48. [48]
49. [49]
50. [50]
51. [51]
52. [52]
53. [53]
54. [54]
55. [55]
56. [56]
57. [57]
58. [58]
59. [59]
60. [60]
61. [61]
62. [62]
63. [63]
64. [64]
65. [65]
66. [66]
1. [1]
  Xu Huang , Kai-Yin Wu , Chao Su , Lei Yang , Bei-Bei Xiao . Metal-organic framework Cu-BTC for overall water splitting: A density functional theory study. Chinese Chemical Letters, 2025, 36(4): 109720-. doi: 10.1016/j.cclet.2024.109720
2. [2]
  Dixing Ni , Jiarui Qi , Zhi Deng , Dong Ding , Rui Wang , Wenjie Zhou , Sisi Zhou , Yang Sun , Shuai Li , Zhaoxiang Wang . Voltage design and transport channel optimization of anti-perovskite cathode materials: A density functional theory study. Chinese Chemical Letters, 2025, 36(12): 110683-. doi: 10.1016/j.cclet.2024.110683
3. [3]
  Rong-Nan Yi , Wei-Min He . Electron donor-acceptor complex enabled arylation of dithiocarbamate anions with thianthrenium salts under aqueous micellar conditions. Chinese Chemical Letters, 2024, 35(11): 110194-. doi: 10.1016/j.cclet.2024.110194
4. [4]
  Hongping Zhao , Weiming Yuan . Merging catalytic electron donor-acceptor complex and copper catalysis: Enantioselective radical carbocyanation of alkenes. Chinese Chemical Letters, 2025, 36(10): 110894-. doi: 10.1016/j.cclet.2025.110894
5. [5]
  Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
6. [6]
  Zhengkun QIN , Zicong PAN , Hui TIAN , Wanyi ZHANG , Mingxing SONG . A series of iridium(Ⅲ) complexes with fluorophenyl isoquinoline ligand and low-efficiency roll-off properties: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(6): 1235-1244. doi: 10.11862/CJIC.20240429
7. [7]
  Zhen-Wei Zhang , Da-Shuai Zhang , Wei Wang , Xiao-Ting Liu , Hui Hu , Yong-Zheng Zhang , Longlong Geng , Bin Li , Yuchen Deng , Rongmin Wei , Xiuling Zhang , Yuexing Zhang , Ze Chang . Construction of through-space charge transfer donor-acceptor coordination polymers through the combination of planar electron-deficient/rich ligands. Chinese Chemical Letters, 2026, 37(3): 110710-. doi: 10.1016/j.cclet.2024.110710
8. [8]
  Shuqi Chen , Cankun Zhang , Xiaonuo Dong , Hui-Jun Zhang , Jianbin Lin . Synthesis and photophysical properties of alternating donor-acceptor conjugated nanorings. Chinese Chemical Letters, 2025, 36(6): 110354-. doi: 10.1016/j.cclet.2024.110354
9. [9]
  Zhaoyue Lü , Tiantian Chai , Yichao Jin , Xiao Wang , Ye Zou , Lijiang Zhang , Jiankang Feng , Mengtong Zhang , Shuo Wang , Chichong Lu , Guofan Jin . Asymmetrical carbazole-benzonitrile-based TADF emitters designed by alternate donor-acceptor strategy. Chinese Chemical Letters, 2025, 36(6): 110817-. doi: 10.1016/j.cclet.2025.110817
10. [10]
  Xinyi Zhao , Yuai Duan , Zihan Liu , Hua Geng , Yaping Li , Zhongfeng Li , Tianyu Han . Mapping sweat pores for biometric identification based on a donor-acceptor hydrophilic fluorescent probe. Chinese Chemical Letters, 2025, 36(8): 110617-. doi: 10.1016/j.cclet.2024.110617
11. [11]
  Tanlai Yu , Le Cen , Yaxin Cheng , Guoshuai Zhang , Dayi Guo , Lei Wu , Xufeng Yang , Zhiyu Zhang , Cuilin Yang , Huan Zhang , Wenjiao Li , Yunlong Fu , Jiang Liu , Yong Yan . Lattice solvent-modulated multicolor photochromism in a donor-acceptor type iodoargentate hybrid. Chinese Journal of Structural Chemistry, 2026, 45(3): 100830-100830. doi: 10.1016/j.cjsc.2025.100830
12. [12]
  Xianya Yao , Ning Han , Hui Liu , Lingbao Xing . Construction of donor-acceptor supramolecular organic framework with enhanced superoxide anion radical generation for photocatalytic synthesis of benzimidazole. Chinese Chemical Letters, 2026, 37(5): 111426-. doi: 10.1016/j.cclet.2025.111426
13. [13]
  Hongen Cao , Xinrui Xiao , Xu Zhang , Yiyang Zhang , Lei Yu . Element Transfer Reaction theory: Scientific connotation and its applications in chemical industry. Chinese Chemical Letters, 2025, 36(9): 110924-. doi: 10.1016/j.cclet.2025.110924
14. [14]
  Jiawei Li , Cheng Chen , Mingyan Wu . Donor-acceptor type organic cocrystals for deep-red circularly polarized luminescence and two-photon excited emission. Chinese Journal of Structural Chemistry, 2025, 44(3): 100513-100513. doi: 10.1016/j.cjsc.2025.100513
15. [15]
  Yan-Jia Lin , Qing-Xin Zeng , Xiao-Min Shen , Shou-Tian Zheng , Xin-Xiong Li . Construction of metal cluster-based materials directed by a bifunctional pyridyl tripodal alcohol ligand according to hard and soft acid-base theory. Chinese Journal of Structural Chemistry, 2025, 44(10): 100702-100702. doi: 10.1016/j.cjsc.2025.100702
16. [16]
  Guixu Pan , Zhiling Xia , Ning Wang , Hejia Sun , Zhaoqi Guo , Yunfeng Li , Xin Li . Preparation of high-efficient donor-π-acceptor system with crystalline g-C3N4 as charge transfer module for enhanced photocatalytic hydrogen evolution. Chinese Journal of Structural Chemistry, 2024, 43(12): 100463-100463. doi: 10.1016/j.cjsc.2024.100463
17. [17]
  Zhilong Xie , Guohui Zhang , Ya Meng , Yefei Tong , Jian Deng , Honghui Li , Qingqing Ma , Shisong Han , Wenjun Ni . A natural nano-platform: Advances in drug delivery system with recombinant high-density lipoprotein. Chinese Chemical Letters, 2024, 35(11): 109584-. doi: 10.1016/j.cclet.2024.109584
18. [18]
  Ruixiang Fang , Yilan Zhai , Huijuan Bi , Caixuan Wang , Ailing Tang , Shiming Zhang , Zhixiang Wei , Kun Lu . Enhancing photovoltaic performance via γ-positioned side-chains engineering of Y-series non-fullerene acceptors. Chinese Chemical Letters, 2026, 37(1): 111787-. doi: 10.1016/j.cclet.2025.111787
19. [19]
  Xindi Yang , Cunli Wang , Dongdong Wang , Haijuan Qin , Kuoxi Xu , Guangyan Qing . High efficiency detection of Zn²⁺ through the improved electron density of aromatic π-conjugated bridges. Chinese Chemical Letters, 2026, 37(4): 111215-. doi: 10.1016/j.cclet.2025.111215
20. [20]
  Xin Li , Wanting Fu , Ruiqing Guan , Yue Yuan , Qinmei Zhong , Gang Yao , Sheng-Tao Yang , Liandong Jing , Song Bai . Nucleophiles promotes the decomposition of electrophilic functional groups of tetracycline in ZVI/H₂O₂ system: Efficiency and mechanism. Chinese Chemical Letters, 2024, 35(10): 109625-. doi: 10.1016/j.cclet.2024.109625

Get Citation

PDF

XML

Metrics

PDF Downloads(5)
Abstract views(959)
HTML views(113)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142