Computational prediction of relative group polarizabilities

Jin, Ping; Brinck, Tore; Murray, Jane S.; Politzer, Peter

doi:10.1002/qua.10639

Cited by 22 publications

(12 citation statements)

References 41 publications

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“…These are very strongly electron‐withdrawing by both induction and resonance 69, which results in other components of the molecule being strongly positive and hence having high $\bar{I}$ S,ave . The pattern shown in Tables I–V was also found for OH, NH 2 , and CH 3 67. The standard deviations of the $\bar{I}$ S,ave for all these eight components are 0.5–0.9 eV (Table VI).…”

Section: Discussionsupporting

confidence: 58%

“…The standard deviations of the $\bar{I}$ S,ave for all these eight components are 0.5–0.9 eV (Table VI). In contrast, since NO 2 is always an acceptor and never a donor, its $\bar{I}$ S,ave was found to vary <1 eV 67, with a standard deviation of 0.21 eV.…”

Section: Discussionmentioning

confidence: 84%

“…The ranges covered by the volumes of the nine components are mostly 2–4 A 3 , with standard deviations of 0.3–1.3 A 3 (Tables I–VI and Ref. 67). While these variations are greater than those of $\bar{I}$ S,ave , the volumes are also usually larger in magnitude.…”

Section: Discussionmentioning

confidence: 98%

“…As before 67, the volumes of the components and the $\bar{I}$ S,ave on their surfaces were computed at the Hartree–Fock 6‐31G*//STO‐3G* level and were used to calculate the ratios V /$\bar{I}$ S,ave . All these results are included in Tables I–V.…”

Section: Methodsmentioning

confidence: 99%

“…In view of the success of V /$\bar{I}$ S,ave in correlating with molecular polarizability, we suggested in a previous paper 67 that the same approach be applied to components of molecules to obtain α i values that could then be used in Eq. (8) to predict unknown molecular polarizabilities.…”

Section: Polarizabilities Of Molecular Components (Atoms or Groups)mentioning

confidence: 99%

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Postoperative complications of salvage total laryngectomy

Ganly

Patel

Matsuo

et al. 2005

Cancer

283

218

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BACKGROUNDThe objectives of the current study were to report the incidence of postoperative complications for salvage total laryngectomy (STL) compared with primary total laryngectomy (PTL) and to identify patient and tumor‐related factors predictive of postoperative complications.METHODSA sample of 183 patients who had received a total laryngectomy were identified from an existing database of 662 patients treated for squamous cell carcinoma of the larynx. PTL and STL were performed in 113 and 70 patients, respectively. Initial therapy in the patients who required salvage surgery included radiotherapy (RT) in 32 (46%) and chemoradiotherapy (CTRT) in 38 (54%). Postoperative complications were recorded for each group and categorized into local, swallowing, airway, and systemic complications. Postoperative complication rates for STL after RT and CTRT were compared with those after PTL by univariate analysis. Patient and tumor‐related predictors of complications were identified by univariate and multivariate analyses.RESULTSThe overall mortality rate was 0.5%. Forty percent of all patients developed a postoperative complication after total laryngectomy. Local complications, which were the most frequent, occurred in 52 (28%) patients. Pharyngocutaneous fistula occurred in 31 (17%) patients. Statistical analysis showed that there was a greater number of patients with local wound (45% vs. 25%, P = 0.02) and fistula complications (32% vs. 12%, P = 0.012) in the STL‐CTRT group compared with the primary laryngectomy group. Multivariate analysis showed that primary CTRT was an independent predictor of local complications and pharyngocutaneous fistula.CONCLUSIONSSalvage laryngectomy was more frequently associated with postoperative complications after CTRT compared with PTL. Problems related to local wound healing, especially the development of pharyngocutaneous fistula, constituted the most common postoperative complication in these patients. Multivariate analysis showed that primary CTRT was an independent predictor of local wound complications and pharyngocutaneous fistula. Cancer 2005. © 2005 American Cancer Society.

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Section: Discussionsupporting

confidence: 58%

Section: Discussionmentioning

confidence: 84%

Section: Discussionmentioning

confidence: 98%

Section: Methodsmentioning

confidence: 99%

Section: Polarizabilities Of Molecular Components (Atoms or Groups)mentioning

confidence: 99%

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Postoperative complications of salvage total laryngectomy

Ganly

Patel

Matsuo

et al. 2005

Cancer

283

218

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Conservation of helicity and helical character matching in chiral interactions

Wang

2005

Chirality

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An electronic theory for molecular chirality and chiral interactions has recently been published that suggests that underlying chiral interactions is the conservation of molecular electronic helicity and that enantioselectivity in a reaction can be maximized when the interacting chiral components are helically matched. Herein are presented proofs for these principles, and their connections with other theories and implications for the design of chiral catalysts are discussed.

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Dynamics of the CH₃ + OH reaction

Ree

Kim

Shin

2011

Int J of Chemical Kinetics

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We study dynamics of the CH 3 + OH reaction over the temperature range of 300-2500 K using a quasiclassical method for the potential energy composed of explicit forms of short-range and long-range interactions. The explicit potential energy used in the study gives minimum energy paths on potential energy surfaces showing barrier heights, channel energies, and van der Waals well, which are consistent with ab initio calculations. Approximately, 20% of CH 3 + OH collisions undergo OH dissociation in a direct-mode mechanism on a subpicosecond scale (<50 fs) with the rate coefficient as high as ∼10 −10 cm 3 molecule −1 s −1 . Less than 10% leads to the formation of excited intermediates CH 3 OH † with excess vibrational energies in CO and OH bonds. CH 3 OH † stabilizes to CH 3 OH, redissociates back to reactants, or forms one of various products after intramolecular energy redistribution via bond dissociation and formation on the time scale of 50-200 fs. The principal product is 1 CH 2 (k CH 2 being ∼10 −11 ), whereas ks for CH 2 OH, CH 2 O, and CH 3 O are ∼10 −12 . The minor products are HCOH and CH 4 (k ∼10 −13 ). The total rate coefficient for CH 3 + OH → CH 3 OH † → products is ∼10 −11 and is weakly dependent on temperature. C

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Computational prediction of relative group polarizabilities

Cited by 22 publications

References 41 publications

Postoperative complications of salvage total laryngectomy

Postoperative complications of salvage total laryngectomy

Conservation of helicity and helical character matching in chiral interactions

Dynamics of the CH₃ + OH reaction

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Computational prediction of relative group polarizabilities

Cited by 22 publications

References 41 publications

Postoperative complications of salvage total laryngectomy

Postoperative complications of salvage total laryngectomy

Conservation of helicity and helical character matching in chiral interactions

Dynamics of the CH3 + OH reaction

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Dynamics of the CH₃ + OH reaction