Length and substituent-scrambling energies of parent and halogen-substituted conjugated polyynes

East ALL; Grittner KL; Afzal AI; Simpson AG; Liebman JF

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Length and substituent-scrambling energies of parent and halogen-substituted conjugated polyynes

机译：母体和卤素取代的共轭聚炔的长度和取代基加扰能

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Conjugated polyynes are a class of species of diverse and increasing interest. Length-scrambling and substituent scrambling reaction energies were examined using ab initio quantum chemistry calculations to investigate issues concerning, the energetic effects of the molecular ends (substituent communication). Computations were performed for the parent, monohalogenated, and dihalogenated (F, Cl, Br, I) polyynes of up to 60 carbon atoms. A study of resonance effects using natural resonance theory and bond lengths demonstrates lone-pair-donating effects that increase in the series F < Cl < Br < I, but run counter to the halogen inductive effects which decrease in this series and dominate energetic effects.

机译：共轭多炔是一类种类繁多且兴趣日增的物种。使用从头算量子化学计算来研究长度加扰和取代基加扰的反应能，以研究有关分子末端的能量效应（取代基通信）的问题。对最多60个碳原子的母体，单卤代和二卤代（F，Cl，Br，I）多炔进行计算。使用自然共振理论和键长对共振效应的研究表明，在F

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2005年第50期|共5页
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East ALL; Grittner KL; Afzal AI; Simpson AG; Liebman JF;
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正文语种 eng
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EFFECTIVE CORE POTENTIALS; MOLECULAR CALCULATIONS; CARBON; STABILIZATION; CHAINS; ATOMS; LIMIT;

机译：有效核心势;分子计算;碳;稳定化;链;原子;极限;

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1. Length and substituent-scrambling energies of parent and halogen-substituted conjugated polyynes [J] . East ALL, Grittner KL, Afzal AI, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2005,第50期

机译：母体和卤素取代的共轭聚炔的长度和取代基加扰能
2. Bond length alternation and energy band gap of polyyne [J] . Yang SJ, Kertesz M The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2006,第31期

机译：聚炔的键长交替和能带隙
3. Bond Length Alternation and Energy Band Gap of Polyyne [J] . Shujiang Yang, Miklos Kertesz The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2006,第10期

机译：聚炔的键长变化和能带隙
4. Adjusting the laser wavelength to the optical absorption of novel halogen-substituted MALDI matrices for enhanced MS performance [C] . Thorsten W. Jaskolla, Jens Soltwisch, Franz Hillenkamp, American Society for Mass Spectrometry Conference on Mass Spectrometry and Allied Topics . 2011

机译：将激光波长调节到新型卤素取代的MALDI基质的光学吸收以增强MS性能
5. Theoretical investigations of the thermochemistry, structures, and internal rotation of conjugated polyynes. [D] . Jarowski, Peter D. 2006

机译：共轭聚炔的热化学，结构和内旋的理论研究。
6. Fluorescent tandem phycobiliprotein conjugates. Emission wavelength shifting by energy transfer. [O] . A N Glazer, L Stryer 1983

机译：荧光串联藻胆蛋白结合物。能量转移引起的发射波长偏移。
7. Wavelength and temperature dependence of the femtosecond pump-probe anisotropies in the conjugated polymer MEH-PPV: Implications for energy-transfer dynamics [O] . Kevin M. Gaab, Christopher J. Bardeen 2015

机译：共轭聚合物mEH-ppV中飞秒泵浦 - 探针各向异性的波长和温度依赖性：对能量转移动力学的影响

Length and substituent-scrambling energies of parent and halogen-substituted conjugated polyynes

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