Isomerenselektive IR‐Spektroskopie von Benzol‐Acetylen‐Clustern: Vergleich mit der Struktur des Benzol‐Acetylen‐Cokristalls

Towards a Spectroscopic and Theoretical Identification of the Isolated Building Blocks of the Benzene–Acetylene Cocrystal

“…The IR laser frequency was scanned over the vibrational transitions and removed the vibrational ground-state population if resonant, while the UV excitation laser was kept at a frequency resonant with a vibronic transition of a single cluster isomer. [20]. IR laser light was generated by a two-stage setup, [30] which produced IR radiation between 2800 and 4000 cm À1 (10 Hz, > 4 mJ pulse À1 ).…”

“…[20] Isomer 1 of BA 2 has a double T-shaped structure, which is also found in the benzene-acetylene 1:1 cocrystal [1] along the c-axis and might be the seed nucleus in the crystallization process of the cocrystal. [20] Isomer 1 of BA 2 has a double T-shaped structure, which is also found in the benzene-acetylene 1:1 cocrystal [1] along the c-axis and might be the seed nucleus in the crystallization process of the cocrystal.…”

“…[20] Isomer 1 of BA 2 has a double T-shaped structure, which is also found in the benzene-acetylene 1:1 cocrystal [1] along the c-axis and might be the seed nucleus in the crystallization process of the cocrystal. [8,20] To follow the pathway of crystallization from the simplest seed up to the packing motif of a crystal and to learn more about the interplay between CH···p bonds and p···p interactions, we decided to investigate benzene-acetylene clusters containing two benzene moieties. Isomer 1 of BA 2 with its double T-shaped structure grows to the BA 3 structure by addition of a third acetylene molecule sideways to one acetylene unit and the benzene ring.…”

“…[20]). Following the above argument we can immediately conclude that 1) the acetylene molecule forms a CH···p bond with the absorbing chromophore in B 2 A and 2) the structure of B 2 A probably derives directly from B 2 by adding acetylene in a Tshaped arrangement, because the magnitude of the blue shift is almost the same as that between B and BA.…”

Theoretical investigation of the nature and strength of simultaneous interactions of π–π stacking and halogen bond including NMR, SAPT, AIM and NBO analysis

“…The p-p stacking interactions play a fundamental role in many aspects of science, and these interactions are an interesting subject experimentally and theoretically because of the biological importance [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16]. These interactions between nucleic acid bases govern information about chemistry of these biomolecules; for example, the final macromolecular structure such as nucleic acids [17][18][19][20][21][22], folding of proteins [23], enzyme-substrate recognition [17,18] crystal packing [24] and structures of carbon nanotube included these interactions [25].…”