Quantum Mechanics Calculations, Basicity and Crystal Structure: The Route to Transition Metal Complexes of Azahelicenes

被引：12

作者：

Caronna, Tullio ^{[1
,2
]}

Castiglione, Franca ^{[3
]}

Famulari, Antonino ^{[3
]}

Fontana, Francesca ^{[1
,2
]}

Malpezzi, Luciana ^{[3
]}

Mele, Andrea ^{[3
,4
]}

Mendola, Daniele ^{[3
]}

Natali Sora, Isabella ^{[1
,2
]}

机构：

[1] Univ Bergamo, INSTM RU, I-24044 Dalmine, BG, Italy

[2] Univ Bergamo, Dipartimento Ingn Ind, I-24044 Dalmine, BG, Italy

[3] Politecn Milan, Dipartimento Chim Mat & Ingn Chim G Natta, I-20123 Milan, MI, Italy

[4] CNR, ICRM, I-20131 Milan, MI, Italy

来源：

MOLECULES | 2012年 / 17卷 / 01期

关键词：

azahelicenes; DFT calculations; crystal structures; N-methylation; transition metal complexes;

D O I：

10.3390/molecules17010463

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Quantum mechanics density functional calculations provided gas-phase electron distributions and proton affinities for several mono- and diaza[5] helicenes; computational results, together with experimental data concerning crystal structures and propensity to methylation of the nitrogen atom(s), provide a basis for designing azahelicene complexes with transition metal ions.

引用

页码：463 / 479

页数：17

共 33 条

[1] Monoaza[5]helicenes. Part 2: Synthesis, characterisation and theoretical calculations [J].

Abbate, S ;

Bazzini, C ;

Caronna, T ;

Fontana, F ;

Gambarotti, C ;

Gangemi, F ;

Longhi, G ;

Mele, A ;

Natali Sora, I ;

Panzeri, W .

TETRAHEDRON, 2006, 62 (01) :139-148

[2] Study of confined 5-aza[5]helicene in ytterbium(III) bis(2-ethylhexyl) sulfosuccinate reversed micelles [J].

Abbate, Sergio ;

Caronna, Tullio ;

Longo, Alessandro ;

Ruggirello, Angela ;

Liveri, Vincenzo Turco .

JOURNAL OF PHYSICAL CHEMISTRY B, 2007, 111 (16) :4089-4097

[3] Design of C2-chiral diamines that are computationally predicted to be a million-fold more basic than the original proton sponges [J].

Alder, RW .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (21) :7924-7931

[4]

Banci L., 2001, SOLUTION NMR PARAMAG

[5]

Banci L., 1991, NUCL ELECT RELAXATIO

[6] Synthesis and characterization of some Aza[5]helicenes [J].

Bazzini, C ;

Brovelli, S ;

Caronna, T ;

Gambarotti, C ;

Giannone, M ;

Macchi, P ;

Meinardi, F ;

Mele, A ;

Panzeri, W ;

Recupero, F ;

Sironi, A ;

Tubino, R .

EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 2005, 2005 (07) :1247-1257

[7] Synthesis, crystal structure and crystal packing of diaza[5]helicenes [J].

Bazzini, Cristina ;

Caronna, Tullio ;

Fontana, Francesca ;

Macchi, Piero ;

Mele, Andrea ;

Natali Sora, Isabella ;

Panzeri, Walter ;

Sironi, Angelo .

NEW JOURNAL OF CHEMISTRY, 2008, 32 (10) :1710-1717

[8] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[9] Electro-optic response of chiral helicenes in isotropic media [J].

Beljonne, D ;

Shuai, Z ;

Brédas, JL ;

Kauranen, M ;

Verbiest, T ;

Persoons, A .

JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (04) :1301-1304

[10] Theoretical study of the second-order nonlinear optical properties of [N]helicenes and [N]phenylenes [J].

Botek, E ;

Champagne, B ;

Turki, M ;

André, JM .

JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (04) :2042-2048

← 1 2 3 4 →