{"product_id":"dimers-of-diazanaphthalenes-an-mp2-meta-gga-and-dft-d-investigation-diazanaphthalene-associated-dimers-non-covalent-interactions-hydrogen-bonding-pi-pi-stacking-von-mwadham-kabanda","title":"Dimers of diazanaphthalenes: An MP2, meta-GGA and DFT-D investigation","description":"\u003cp\u003eDiazanaphthalenes are a broad class of heteroaromatic compounds with several technological and pharmacological applications. Some of these applications are attributed to the ability of diazanaphthalenes to form associated dimers through non-covalent interactions. A study of the types and strength of the interactions involved is crucial for understanding the properties of the dimers. In this study the dimers of five diazanaphthalenes, namely 1,8-naphthyridine, quinoxaline, phthalazine, quinazoline and cinnoline, are investigated by means of theoretical computational approaches. The selected computational methods include the second order Möller-Plesset perturbation theory (MP2), hybrid meta-Generalized Gradient Approximation (Meta-GGA) Density Functional Theory (DFT\/MPWB1K, DFT\/M05-2X and DFT\/M06-2X) and DFT dispersion corrected (DFT-D\/wB97XD). The objective of the study is to elucidate the dimers¿ preferred geometries, relative energies and nature of the interactions between monomer units. A comparison across structures may also suggest the role of the position of the N atom in the ring in determining the stability of the dimers\u003c\/p\u003e\u003cdiv class=\"aw-variant-hidden-subtitle-div\" id=\"aw-variant-subtitle-9783659485206\"\u003e\u003ch3\u003eDiazanaphthalene; associated dimers; non-covalent interactions; hydrogen bonding; pi---pi stacking\u003c\/h3\u003e\u003c\/div\u003e","brand":"Libri","offers":[{"title":"Softcover - 9783659485206","offer_id":39434153984093,"sku":"9783659485206","price":39.9,"currency_code":"EUR","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0940\/0622\/files\/9303fd70-c909-46e8-beae-75eac09a7355.jpg?v=1773469659","url":"https:\/\/shop.autorenwelt.de\/products\/dimers-of-diazanaphthalenes-an-mp2-meta-gga-and-dft-d-investigation-diazanaphthalene-associated-dimers-non-covalent-interactions-hydrogen-bonding-pi-pi-stacking-von-mwadham-kabanda","provider":"Autorenwelt Shop","version":"1.0","type":"link"}