The B–H–B bridging interaction in B-substituted oxazaborolidine–borane complexes: a theoretical study

Łączkowski, Krzysztof Z.; Czyżnikowska, Żaneta; Zaleśny, Robert; Baranowska-Łączkowska, Angelika

doi:10.1007/s11224-012-0178-9

Cited by 7 publications

(6 citation statements)

References 55 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…From the above, in recent years, σ‐hole and π‐hole interactions (halogen bond, phosphor bond, chalcogen bond, and carbon bond) have attracted more and more attention of the researchers, aiming at groups IV–VI atoms. Borane and diborane are the most common boron compounds and have been investigated by several years . In recent years, MH 3 and M 2 H 6 (M = Al, Ga, In) compounds have already been a hot issue and studied by theoretical calculations and experimental methods .…”

Section: Introductionmentioning

confidence: 99%

Comparative studies on group III σ-hole and π-hole interactions

et al. 2016

View full text Add to dashboard Cite

The σ-hole of M2 H6 (M = Al, Ga, In) and π-hole of MH3 (M = Al, Ga, In) were discovered and analyzed, the bimolecular complexes M2 H6 ···NH3 and MH3 ···N2 P2 F4 (M = Al, Ga, In) were constructed to carry out comparative studies on the group III σ-hole interactions and π-hole interactions. The two types of interactions are all partial-covalent interactions; the π-hole interactions are stronger than σ-hole interactions. The electrostatic energy is the largest contribution for forming the σ-hole and π-hole interaction, the polarization energy is also an important factor to form the M···N interaction. The electrostatic energy contributions to the interaction energy of the σ-hole interactions are somewhat greater than those of the π-hole interactions. However, the polarization contributions for the π-hole interactions are somewhat greater than those for the σ-hole interactions.

show abstract

Section: Introductionmentioning

confidence: 99%

Comparative studies on group III σ-hole and π-hole interactions

et al. 2016

View full text Add to dashboard Cite

show abstract

“…Symbol AB denotes the complex, and A and B its two subunits. The M06-2X functional is chosen based on our earlier work 55 where hydrogen bonded complexes were investigated using a number of different functionals and the M06-2X was shown to be the optimal choice. Due to the large computing cost of the present investigation, the relatively small 6-31G** and 6-311G** basis sets are used.…”

Section: Calculationmentioning

confidence: 99%

Synthesis, antimicrobial and anticonvulsant screening of small library of tetrahydro-2H-thiopyran-4-yl based thiazoles and selenazoles

Łączkowski

Biernasiuk

Baranowska-Łączkowska

et al. 2016

Journal of Enzyme Inhibition and Medicinal Chemistry

Self Cite

View full text Add to dashboard Cite

Synthesis and investigation of antimicrobial activity of 22 novel thiazoles and selenazoles derived from dihydro-2H-thiopyran-4(3H)-one are presented. Additionally, anticonvulsant activity of six derivatives is examinated. Among the derivatives, compounds 4a-f, 4i, 4k, 4 l, 4n, 4o-s and 4v have very strong activity against Candida spp. with MIC ¼ 1.95-15.62 mg/ml. In the case of compounds 4a-f, 4i, 4k, 4 l, 4n, 4o, 4r and 4s, the activity is very strong against some strains of Candida spp. isolated from clinical materials, with MIC ¼ 0.98 to 15.62 mg/ml. Additionally, compounds 4n-v are found to be active against Gram-positive bacteria with MIC ¼ 7.81-62.5 mg/ml. The results of anticonvulsant screening reveal that compounds 4a, 4b, 4m and 4n demonstrate a statistically significant anticonvulsant activity in the pentylenetetrazole model, whereas compounds 4a and 4n showed protection in 6-Hz psychomotor seizure model. Noteworthy, none of these compounds impaired animals' motor skills in the rotarod test. We also performed quantum chemical calculation of interaction and binding energies in complex of 4a with cyclodextrin.

show abstract

“…In the next paper, Łączkowski et al [44] reported the use of DFT and second-order Møller-Plesset perturbation (MP2) methods to study the influence of B-substituents on the geometric parameters and the interaction energies of ten oxazaborolidine-borane complexes, nine among them boron-substituted (B-R, R = CH 3 , CF 3 and OCH 3 ). Formation of B-H-B bonds was observed in all B-trifluoromethyl and in one B-methyl substituted complex.…”

Section: Issuementioning

confidence: 99%