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ABSTRACT:
SUBMITTER: Suzuki N
PROVIDER: S-EPMC5133780 | biostudies-literature | 2016 Oct
REPOSITORIES: biostudies-literature
Suzuki Nayuta N Mitsuta Yuki Y Okumura Mitsutaka M Yamanaka Shusuke S
International journal of molecular sciences 20161025 11
We present the linear response function of bond-orders (LRF-BO) based on a real space integration scheme for molecular systems. As in the case of the LRF of density, the LRF-BO is defined as the response of the bond order of the molecule for the virtual perturbation. Our calculations show that the LRF-BO enables us not only to detect inductive and resonating effects of conjugating systems, but also to predict p<i>K</i><sub>a</sub> values on substitution groups via linear relationships between th ...[more]