Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis
نویسندگان
چکیده
منابع مشابه
Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals.
A new method based on absolutely localized molecular orbitals (ALMOs) is proposed to measure the degree of intermolecular electron density delocalization (charge transfer) in molecular complexes. ALMO charge transfer analysis (CTA) enables separation of the forward and backward charge transfer components for each pair of molecules in the system. The key feature of ALMO CTA is that all charge tr...
متن کاملUnravelling the origin of intermolecular interactions using absolutely localized molecular orbitals.
An energy decomposition analysis (EDA) method is proposed to isolate physically relevant components of the total intermolecular interaction energies such as the contribution from interacting frozen monomer densities, the energy lowering due to polarization of the densities, and the further energy lowering due to charge-transfer effects. This method is conceptually similar to existing EDA method...
متن کاملEnergy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals for Large-Scale Density Functional Theory Calculations in Drug Design.
We report the development and implementation of an energy decomposition analysis (EDA) scheme in the ONETEP linear-scaling electronic structure package. Our approach is hybrid as it combines the localized molecular orbital EDA (Su, P.; Li, H. J. Chem. Phys., 2009, 131, 014102) and the absolutely localized molecular orbital EDA (Khaliullin, R. Z.; et al. J. Phys. Chem. A, 2007, 111, 8753-8765) t...
متن کاملDesign principle for increasing charge mobility of π-conjugated polymers using regularly localized molecular orbitals
The feasibility of using π-conjugated polymers as next-generation electronic materials is extensively studied; however, their charge mobilities are lower than those of inorganic materials. Here we demonstrate a new design principle for increasing the intramolecular charge mobility of π-conjugated polymers by covering the π-conjugated chain with macrocycles and regularly localizing π-molecular o...
متن کاملLocalized orbitals for molecular calculations
We present an overview of the existing localization algorithms which have been or are being used to perform quantum chemical molecular calculations that take into account electronic correlation effects. The natural distinction between intrinsic and extrinsic localization methods is explained and developed. The advantages and drawbacks of specific methods are discussed in terms of CPU time requi...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Chemical Science
سال: 2018
ISSN: 2041-6520,2041-6539
DOI: 10.1039/c8sc02990c