1992
DOI: 10.1002/ange.19921040507
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Verzerrte Moleküle: Störungsdesign, Synthesen und Strukturen

Abstract: Die Struktur eines Molekiils kann sich mit seiner Energie und damit seiner Elektronenverteilung innerhalb der Zeitskala dynamischer Relaxation betrlchtlich andern. Ausgehend von Vergleichen geeigneter MeDdaten verwandter Verbindungen und unterstiitzt durch quantenchemische Naherungsrechnungen lassen sich daher ladungsgestorte undloder raumlich iiberfiillte Molekiile entwerfen, deren Synthese, Handhabung und Strukturbestimmung -unter oft extremen und vor allem weitgehend aprotischen Bedingungen -zu manchen Uber… Show more

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Cited by 157 publications
(67 citation statements)
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References 222 publications
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“…For rationalization of the repulsion CH···HC in the calculated planar confirmation , the C···C distance of only 320 pm is well within the sum of two CH 3 van der Waals radii of 400 pm [23] , and the lone-pair interaction N···N in at a separation of 275 pm is also within the sum of two nitrogen van der Waals radii of 300 pm.…”
Section: Approximate Pm3 Enthalpy Hypersurface For Di(2-pyridyl) Ketonementioning
confidence: 95%
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“…For rationalization of the repulsion CH···HC in the calculated planar confirmation , the C···C distance of only 320 pm is well within the sum of two CH 3 van der Waals radii of 400 pm [23] , and the lone-pair interaction N···N in at a separation of 275 pm is also within the sum of two nitrogen van der Waals radii of 300 pm.…”
Section: Approximate Pm3 Enthalpy Hypersurface For Di(2-pyridyl) Ketonementioning
confidence: 95%
“…The planar pyridine rings are not twisted relative to each other, in contrast to the angle of 8°between the planes found in the tetrafluoroborate [11] . One pyridine ipso angle CϪNϪC is widened by protonation from 117°to 123°[ 23] and the adjacent angles show opposite behavior ( (21) 149.0(2) C(21)ϪC (22) 137.4(2) C(1)ϪC (11) 150.2(2) C (22)ϪC (23) 137.2(3) N(10)ϪC (15) 133.2(2) C(23)ϪC (24) 137.2(3) N(10)ϪC (11) 135.4(2) C (24)ϪC (25) 138.0(3) C(11)ϪC (12) 137.2(2) C(32)ϪC (33) 139.3(2) C(12)ϪC (13) 138.3(3) N10···N20 269.8(2) C(13)ϪC (14) 137.6(3) N10ϪH10 93(2) C (14)ϪC (15) 137.3(2) N20···H10 191(2) N(20)ϪC (25) 133.2(2) O(1)ϪC (1)ϪC (21) 119.9(2) N(10)ϪC (15)ϪC (14) 119.4(2) O(1)ϪC (1)ϪC (11) 117.2(2) C (25)ϪN (20)ϪC (21) (21)ϪC (1) 118.6(1) N(10)ϪC (11)ϪC (12) 118.9(2) C (22)ϪC (21)ϪC (1) 118.3(1) N(10)ϪC (11)ϪC (1) (20) 140(2) rings become planar. In addition to the tetraphenylborate (Figure 2), the chloride hydrate ( Figure 3), tetrafluoroborate [11] , also the squarate and analogous salts of di(2-pyrimidyl)amine have been structurally characterized [24] .…”
Section: -Pyridinio 2-pyridyl Ketone Tetraphenylboratementioning
confidence: 99%
“…[ 28] show similar geometric parameters as 1a and 1b. In tetraisopropyltetrazenium hexachloroantimonate, which was analysed by Bock et al, [9] the different NN bonds are nearly equally long (1.281 and 1.306 Å ). The close resemblance with the data calculated for TMT (Table 1) is obvious.…”
Section: Inter-and Intramolecular Hydrogen Bonding In 2-tetrazenesmentioning
confidence: 99%
“…Therefore, their thermodynamic stability is closely related to the shape and the energy of the π MOs. [5] [6] [7] [8] [9] 2-Tetrazenes were described for the first time in 1878 by E. Fischer [10] and have received since then considerable attention as sources of aminyl radicals and their products.…”
Section: Introductionmentioning
confidence: 99%
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